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CAS 1380650-53-2 BMS-986020 sodium molecular structure lightbox
CAS RN: 1380650-53-2

BMS-986020 sodium

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260312 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1380650-53-2
  • Purity/Analytical Methods: >99.0%
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1380650-53-2 / sodium 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

Standard CAS: 1380650-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380650-53-2
Multi CAS
No
Molecular Formula
C29H25N2NaO5
Molecular Weight
504.500000
Exact Mass
504.166116
SMILES
CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)[O-].[Na+]
InChI
InChI=1S/C29H26N2O5.Na/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33;/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33);/q;+1/p-1/t19-;/m1./s1
InChIKey
QDCOVTLBRMPIMY-FSRHSHDFSA-M

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
23
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
132.99
TPSA
104.49

LogP / Solubility

WLOGP
2.41
MLOGP
2.16
XLogP3
2.41
Consensus LogP
2.33
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.08

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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