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CAS 1629249-40-6 Integrin Antagonist 1 (hydrochloride) molecular structure lightbox
CAS RN: 1629249-40-6

Integrin Antagonist 1 (hydrochloride)

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Batchno.20250904 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1629249-40-6
  • Purity/Analytical Methods: >99.0%
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1629249-40-6 / 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride

Standard CAS: 1629249-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629249-40-6
Multi CAS
No
Molecular Formula
C29H38ClN5O2
Molecular Weight
524.100000
Exact Mass
523.271403
SMILES
CC1=CC(=NN1C2=CC=CC(=C2)C(CC(=O)O)CN3CCC(C3)CCC4=NC5=C(CCCN5)C=C4)C.Cl
InChI
InChI=1S/C29H37N5O2.ClH/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26;/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36);1H
InChIKey
GCZLVFRSWWTRPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
149.2
TPSA
83.28

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
5.18
Consensus LogP
4.98
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6

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