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CAS 1056164-52-3 PF-03715455 molecular structure lightbox
CAS RN: 1056164-52-3

PF-03715455

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Batchno.20260311 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1056164-52-3
  • Purity/Analytical Methods: >99.0%
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1056164-52-3 / 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

PF-03715455 | PF-3715455 | 0TJ631J0KP

Standard CAS: 1056164-52-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1056164-52-3
Multi CAS
Yes
Molecular Formula
C35H34ClN7O3S2
Molecular Weight
700.300000
Exact Mass
699.185308
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=CC=C5SCCO)C=C3)C6=CC(=C(C=C6)O)Cl
InChI
InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChIKey
VGEXRDWWPSGZDH-UHFFFAOYSA-N
Synonyms
PF-03715455 PF-3715455 0TJ631J0KP DTXSID70147214 1-(5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)pyrazol-3-yl)-3-((2-((3-(2-(2-hydroxyethylsulfanyl)phenyl)-(1,2,4)triazolo(3,4-f)pyridin-6-yl)sulfanyl)phenyl)methyl)urea

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
32
Fraction Csp3
0.2
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
4
Molar refractivity
191.59
TPSA
129.6

LogP / Solubility

WLOGP
7.8
MLOGP
6.92
XLogP3
7.5
Consensus LogP
7.41
Log S (ESOL)
-8.93
Class (ESOL)
Insoluble
Log S (Ali)
-10.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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