2-Butyl-4-chloro-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methyl)-5-hydroxymethyl-1H-imidazole

ID: ALA3787050

Chembl Id: CHEMBL3787050

PubChem CID: 135723852

Max Phase: Preclinical

Molecular Formula: C23H23ClN4O3

Molecular Weight: 438.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C23H23ClN4O3/c1-2-3-8-20-25-21(24)19(14-29)28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-23(30)31-27-22/h4-7,9-12,29H,2-3,8,13-14H2,1H3,(H,26,27,30)

Standard InChI Key:  VYSQNDNGDYLKMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787050

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.92

Molecular Weight (Monoisotopic): 438.1459

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 96.94

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.91

CX Basic pKa: 3.85

CX LogP: 4.83

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.88

References

1. Bao X, Zhu W, Zhang R, Wen C, Wang L, Yan Y, Tang H, Chen Z..  (2016)  Synthesis and evaluation of novel angiotensin II receptor 1 antagonists as anti-hypertension drugs.,  24  (9): [PMID:27004954] [10.1016/j.bmc.2016.03.028]

Source

Source(1):

• Scientific Literature