[email protected]
CAS 1613286-57-9 Seco-Duocarmycin MA molecular structure lightbox
CAS RN: 1613286-57-9

Seco-Duocarmycin MA

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250326 5mg Out of stock Inquiry
  • Product code: starshine_CAS1613286-57-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1613286-57-9 / tert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamoyl]phenyl]carbamate

Standard CAS: 1613286-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613286-57-9
Multi CAS
No
Molecular Formula
C34H31ClN4O5
Molecular Weight
611.100000
Exact Mass
610.198298
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C=C(N3)C(=O)N4C[C@H](C5=C4C=C(C6=CC=CC=C65)O)CCl
InChI
InChI=1S/C34H31ClN4O5/c1-34(2,3)44-33(43)37-22-11-8-19(9-12-22)31(41)36-23-13-10-20-14-27(38-26(20)15-23)32(42)39-18-21(17-35)30-25-7-5-4-6-24(25)29(40)16-28(30)39/h4-16,21,38,40H,17-18H2,1-3H3,(H,36,41)(H,37,43)/t21-/m1/s1
InChIKey
MZXQBIDDBQCHFP-OAQYLSRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
25
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
173.3
TPSA
123.76

LogP / Solubility

WLOGP
7.61
MLOGP
6.75
XLogP3
6.1
Consensus LogP
6.82
Log S (ESOL)
-8.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Customers Also Viewed

Get In Touch

Contact Us