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CAS 1449578-65-7 AZ82 molecular structure lightbox
CAS RN: 1449578-65-7

AZ82

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Batchno.20250503 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1449578-65-7
  • Purity/Analytical Methods: >99.0%
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1449578-65-7 / 5-methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide

Standard CAS: 1449578-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449578-65-7
Multi CAS
No
Molecular Formula
C28H31F3N4O3S
Molecular Weight
560.600000
Exact Mass
560.206897
SMILES
CCCC1=C(SC(=C1)C(=O)N[C@H](CC2=CN=C(C=C2)C3=CC(=CC=C3)OC(F)(F)F)C(=O)N[C@@H]4CCNC4)C
InChI
InChI=1S/C28H31F3N4O3S/c1-3-5-19-14-25(39-17(19)2)27(37)35-24(26(36)34-21-10-11-32-16-21)12-18-8-9-23(33-15-18)20-6-4-7-22(13-20)38-28(29,30)31/h4,6-9,13-15,21,24,32H,3,5,10-12,16H2,1-2H3,(H,34,36)(H,35,37)/t21-,24-/m1/s1
InChIKey
PMTLKNOARSHUJB-ZJSXRUAMSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
17
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
143.78
TPSA
92.35

LogP / Solubility

WLOGP
4.79
MLOGP
4.26
XLogP3
5.8
Consensus LogP
4.95
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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