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CAS 152785-82-5 Seco-Duocarmycin SA molecular structure lightbox
CAS RN: 152785-82-5

Seco-Duocarmycin SA

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260308 10mg In stock Shanghai Inquiry
Batchno.20250507 2mg In stock Shanghai Inquiry
Batchno.20260527 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS152785-82-5
  • Purity/Analytical Methods: >99.0%
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152785-82-5 / methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

Standard CAS: 152785-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152785-82-5
Multi CAS
No
Molecular Formula
C25H24ClN3O7
Molecular Weight
513.900000
Exact Mass
513.130278
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H](C4=C5C=C(NC5=C(C=C43)O)C(=O)OC)CCl)OC)OC
InChI
InChI=1S/C25H24ClN3O7/c1-33-18-6-11-5-14(27-20(11)23(35-3)22(18)34-2)24(31)29-10-12(9-26)19-13-7-15(25(32)36-4)28-21(13)17(30)8-16(19)29/h5-8,12,27-28,30H,9-10H2,1-4H3/t12-/m1/s1
InChIKey
SDJNZXKVYYJDDM-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
134.4
TPSA
126.11

LogP / Solubility

WLOGP
4.15
MLOGP
3.69
XLogP3
3.7
Consensus LogP
3.85
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.91

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
5.5

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