[email protected]
CAS 1207638-53-6 D 358 molecular structure lightbox
CAS RN: 1207638-53-6

D 358

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 10mg In stock Shanghai Inquiry
Batchno.20260223 50mg Out of stock Inquiry
  • Product code: ICTD4432
  • Purity/Analytical Methods: >95.0%(HPLC)
GET A QUOTE

1207638-53-6 / 12-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid

SCHEMBL22610153 | C52H53N3O6S3 | 12-[5-[3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylvinyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylene]-4-oxo-thiazolidin-2-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]dodecanoic acid

Standard CAS: 1207638-53-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207638-53-6
Multi CAS
Yes
Molecular Formula
C52H53N3O6S3
Molecular Weight
912.200000
Exact Mass
911.309650
SMILES
C1CC2C(C1)N(C3=C2C=C(C=C3)/C=C/4\C(=O)N(/C(=C\5/C(=O)N(C(=S)S5)CCCCCCCCCCCC(=O)O)/S4)CC(=O)O)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C52H53N3O6S3/c56-46(57)23-14-6-4-2-1-3-5-7-15-30-53-50(61)48(64-52(53)62)51-54(34-47(58)59)49(60)45(63-51)33-36-26-29-44-42(32-36)40-21-16-22-43(40)55(44)39-27-24-35(25-28-39)31-41(37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-13,17-20,24-29,31-33,40,43H,1-7,14-16,21-23,30,34H2,(H,56,57)(H,58,59)/b45-33+,51-48+
InChIKey
HXSDFCKKOUCOIZ-DOESQJKTSA-N
Synonyms
SCHEMBL22610153 C52H53N3O6S3 12-[5-[3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylvinyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylene]-4-oxo-thiazolidin-2-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]dodecanoic acid

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
29
Fraction Csp3
0.33
Rotatable bonds
19
H-bond acceptors
9
H-bond donors
2
Molar refractivity
263.41
TPSA
120.15

LogP / Solubility

WLOGP
10.15
MLOGP
9.02
XLogP3
13.1
Consensus LogP
10.76
Log S (ESOL)
-10.97
Class (ESOL)
Insoluble
Log S (Ali)
-14.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Customers Also Viewed

Get In Touch

Contact Us