CAS RN: 1116745-06-2
DuocarMycin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250731 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1116745-06-2
- Purity/Analytical Methods: >99.0%
1116745-06-2 / [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
Duocarmycin DM free base | Duocarmycin DM | Duocarmycin DM (free base)
Basic Information
CAS
1116745-06-2
Multi CAS
Yes
Molecular Formula
C26H26ClN3O3
Molecular Weight
464.000000
Exact Mass
463.166269
SMILES
CN(C)CCOC1=CC2=C(C=C1)NC(=C2)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl
InChI
InChI=1S/C26H26ClN3O3/c1-29(2)9-10-33-18-7-8-21-16(11-18)12-22(28-21)26(32)30-15-17(14-27)25-20-6-4-3-5-19(20)24(31)13-23(25)30/h3-8,11-13,17,28,31H,9-10,14-15H2,1-2H3/t17-/m1/s1
InChIKey
JRGWJJXUVWWGDA-QGZVFWFLSA-N
Synonyms
Duocarmycin DM free base
Duocarmycin DM
Duocarmycin DM (free base)
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
orb1709819
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
133.1
TPSA
68.8
LogP / Solubility
WLOGP
4.95
MLOGP
4.39
XLogP3
4.7
Consensus LogP
4.68
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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