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CAS 1431612-23-5 UNC 1999 molecular structure lightbox
CAS RN: 1431612-23-5

UNC 1999

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7 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS1431612-23-5
  • Purity/Analytical Methods: >99.0%
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1431612-23-5 / N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide

Standard CAS: 1431612-23-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1431612-23-5
Multi CAS
No
Molecular Formula
C33H43N7O2
Molecular Weight
569.700000
Exact Mass
569.347824
SMILES
CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(C)C)C(C)C
InChI
InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
InChIKey
DPJNKUOXBZSZAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
169.24
TPSA
99.15

LogP / Solubility

WLOGP
5.09
MLOGP
4.52
XLogP3
4.8
Consensus LogP
4.8
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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