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CAS 1802425-99-5 BMS-986165 molecular structure lightbox
CAS RN: 1802425-99-5

BMS-986165

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Batchno.20251110 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1802425-99-5
  • Purity/Analytical Methods: >99.0%
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1802425-99-5 / (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Standard CAS: 1802425-99-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1802425-99-5
Multi CAS
No
Molecular Formula
C28H23Cl2F2N9O2
Molecular Weight
626.400000
Exact Mass
625.131983
SMILES
C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl
InChI
InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
InChIKey
FSWFYCYPTDLKON-CMJOXMDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
155.36
TPSA
125.41

LogP / Solubility

WLOGP
5.8
MLOGP
5.15
XLogP3
4
Consensus LogP
4.98
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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