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CAS 1202055-32-0 NMS-P715 molecular structure lightbox
CAS RN: 1202055-32-0

NMS-P715

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  • Product code: starshine_CAS1202055-32-0
  • Purity/Analytical Methods: >99.0%
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1202055-32-0 / N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

NMS-P715 | N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide | NMS P715

Standard CAS: 1202055-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1202055-32-0
Multi CAS
No
Molecular Formula
C35H39F3N8O3
Molecular Weight
676.700000
Exact Mass
676.309722
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)C(=O)NC6CCN(CC6)C)OC(F)(F)F)C
InChI
InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
InChIKey
JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Synonyms
NMS-P715 N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide NMS P715 N-(2,6-diethylphenyl)-1-methyl-8-(4-((1-methylpiperidin-4-yl)carbamoyl)-2-(trifluoromethoxy)anilino)-4,5-dihydropyrazolo(4,3-h)quinazoline-3-carboxamide RefChem:166202

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
23
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
179.19
TPSA
126.3

LogP / Solubility

WLOGP
5.82
MLOGP
5.18
XLogP3
6.2
Consensus LogP
5.73
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.97
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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