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CAS 153190-29-5 U-74389G molecular structure lightbox
CAS RN: 153190-29-5

U-74389G

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Batchno.20250527 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS153190-29-5
  • Purity/Analytical Methods: >99.0%
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153190-29-5 / (Z)-but-2-enedioic acid;(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 153190-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153190-29-5
Multi CAS
No
Molecular Formula
C41H54N6O6
Molecular Weight
726.900000
Exact Mass
726.410483
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C37H50N6O2.C4H4O4/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43;5-3(6)1-2-4(7)8/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t28-,29-,31+,36-,37-;/m0./s1
InChIKey
ABCSSKWSUJMJCP-WQDFMEOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
203.08
TPSA
147.48

LogP / Solubility

WLOGP
4.92
MLOGP
4.4
XLogP3
4.92
Consensus LogP
4.75
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-9.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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