2-(8-((1H-tetrazol-1-yl)methoxy)-3-([1,1'-biphenyl]-2-ylmethyl)-2-methylindolizin-1-yl)-2-oxoacetamide

ID: ALA5177527

Chembl Id: CHEMBL5177527

PubChem CID: 168274160

Max Phase: Preclinical

Molecular Formula: C26H22N6O3

Molecular Weight: 466.50

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)C(N)=O)c2c(OCn3cnnn3)cccn2c1Cc1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C26H22N6O3/c1-17-21(14-19-10-5-6-11-20(19)18-8-3-2-4-9-18)32-13-7-12-22(35-16-31-15-28-29-30-31)24(32)23(17)25(33)26(27)34/h2-13,15H,14,16H2,1H3,(H2,27,34)

Standard InChI Key:  QNPBHQRYKUZEON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177527

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.50

Molecular Weight (Monoisotopic): 466.1753

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 117.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.04

References

1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD..  (2021)  The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities.,  64  (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808]

Source

Source(1):

• Scientific Literature