Nvs-pak1-1

HCID 137125241

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Basic information

CAS: 1783816-74-9
Standard SMILES: CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Molecular formula: C23H25ClF3N5O
Average molar mass: 479.9 g/mol
Monoisotopic mass: 479.1699726

Names & identifiers

Preferred name: Nvs-pak1-1
IUPAC: (3S)-3-[[8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-N-propan-2-ylpyrrolidine-1-carboxamide
English name: NVS-PAK1-1
Molecular formula: C23H25ClF3N5O
Molecular weight: 479.93

Names & synonyms

NVS-PAK1-1(3S)-3-((8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo(b)(1,4)benzodiazepin-6-ylidene)amino)-N-propan-2-ylpyrrolidine-1-carboxamide(3S)-3-[[8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-N-propan-2-ylpyrrolidine-1-carboxamideRefChem:9279901783816-74-9(S)-3-((2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino)-N-isopropylpyrrolidine-1-carboxamideNVS PAK1 1CHEMBL3609372A1JZRC23H25ClF3N5Oorb1218618orb1307937

Show more names

NVS-PAK1-1 ，S8264NVS-PAK11ChemicalbookNVS-PAK1-1 >=98% (HPLC)NVS-PAK1-1, 10 mM in DMSONVS-PAK1-1, PAK1 inhibitorNVS-PAK11NVS-PAK1 1Inhibitor,p21 activated kinases,NVS PAK1 1,inhibit,PAK,NVS-PAK-1-1,NVSPAK11(3S)-3-(2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-ylamino)-N-isopropylpyrrolidine-1-carboxamide

SCHEMBL27063267SCHEMBL30341862YQF1582DTXSID301352178EX-A3547IWC81674BDBM50112348MFCD30723183

Database identifiers

CAS: 1783816-74-9
PubChem CID: 137125241
DTXSID: DTXSID301352178
ChEMBL: CHEMBL3609372

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 60 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 33
Formal charge: 0
Complexity: 726

Physicochemical properties

Boiling point: 697.8 · 697.8±55.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 50 mg/ml; · DMF: 50 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 50 mg/ml; Ethanol: 20 mg/ml
form: powder
pka: 14.02 · 14.02±0.40(Predicted)
color: white to beige
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
SMILES: N1(C(NC(C)C)=O)CC[C@H](NC2=NC3=CC(F)=CC=C3N(CC(F)F)C3=CC=C(Cl)C=C32)C1
UNSPSC Code: 41106609 · 41106609
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313

Chemistry & industry

Applications

UsesNVS PAK1 1 is one of potent and selective allosteric PAK1 inhibitors.

Suppliers45 total

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]

Advanced chemblocks inc650-6922368 650-6922368;650-6922368 · [email protected]

InvivoChem中国13549236410 · [email protected]

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Compound notes

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