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CAS 1040526-12-2 LP533401 hcl molecular structure lightbox
CAS RN: 1040526-12-2

LP533401 hcl

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  • Product code: starshine_CAS1040526-12-2
  • Purity/Analytical Methods: >99.0%
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1040526-12-2 / (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid;hydrochloride

LP533401 hcl | LP-533401 hydrochloride | LP-533401 HCl

Standard CAS: 1040526-12-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1040526-12-2
Multi CAS
Yes
Molecular Formula
C27H23ClF4N4O3
Molecular Weight
562.900000
Exact Mass
562.139481
SMILES
C1=CC(=CC(=C1)F)C2=CC=C(C=C2)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N.Cl
InChI
InChI=1S/C27H22F4N4O3.ClH/c28-20-3-1-2-19(13-20)16-8-10-18(11-9-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-6-4-15(5-7-17)12-21(32)25(36)37;/h1-11,13-14,21,24H,12,32H2,(H,36,37)(H2,33,34,35);1H/t21-,24?;/m0./s1
InChIKey
BHBWZCUMIXCDPM-CHXZROHQSA-N
Synonyms
LP533401 hcl LP-533401 hydrochloride LP-533401 HCl MFCD18803629 (2S)-2-Amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-fluoro-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
139.7
TPSA
124.35

LogP / Solubility

WLOGP
5.59
MLOGP
4.96
XLogP3
5.59
Consensus LogP
5.38
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.18

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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