Basic information
- CAS
1613286-57-9- Standard SMILES
CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)[nH]c3c2)cc1- InChIKey
MZXQBIDDBQCHFP-OAQYLSRUSA-N- Molecular formula
- C34H31ClN4O5
- Average molar mass
- 611.1 g/mol
- Monoisotopic mass
- 610.1982978
Names & identifiers
- Preferred name
- Duocarmycin MA
- IUPAC
- tert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamoyl]phenyl]carbamate
- English name
- Seco-Duocarmycin MA
- Molecular formula
- C34H31ClN4O5
- Molecular weight
- 611.09
Names & synonyms
Duocarmycin MA1613286-57-9tert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamoyl]phenyl]carbamatetert-butyl (S)-(4-((2-(1-(chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole-3-carbonyl)-1H-indol-6-yl)carbamoyl)phenyl)carbamateSeco-Duocarmycin MAorb1709821CHEMBL5564686SCHEMBL29357321tert-butyl N-[4-({2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-6-yl}carbamoyl)phenyl]carbamateAKOS032946596BP-41457DA-72934
Show more names
Carbamic acid, N-[4-[[[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-6-yl]amino]carbonyl]phenyl]-, 1,1-dimethylethyl ester
HY-18987CS-0014827T11116
Database identifiers
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,060
Physicochemical properties
- Boiling point
- 763.7 · 763.7±60.0 °C(Predicted)
- Density
- 1.414 · 1.414±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 9.47 · 9.47±0.40(Predicted)
Chemistry & industry
Applications
UsesDuocarmycin MA, is an anticancer agent.
Suppliers16 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
成都大道三灵生物科技有限公司18108108965 18108108965 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Related reactions
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Compound notes
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