(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

ID: ALA5181513

Chembl Id: CHEMBL5181513

PubChem CID: 139463293

Max Phase: Preclinical

Molecular Formula: C28H38N6O3

Molecular Weight: 506.65

Names and Identifiers

Canonical SMILES:  CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C28H38N6O3/c1-20(37-2)18-34(16-6-5-9-22-13-12-21-8-7-15-29-26(21)32-22)17-14-25(28(35)36)33-27-23-10-3-4-11-24(23)30-19-31-27/h3-4,10-13,19-20,25H,5-9,14-18H2,1-2H3,(H,29,32)(H,35,36)(H,30,31,33)/t20-,25+/m1/s1

Standard InChI Key:  QUIVJQHNUZXPEF-NLFFAJNJSA-N

Alternative Forms

1. Parent:

   

   ALA5181513

   ---

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: 506.65

Molecular Weight (Monoisotopic): 506.3005

AlogP: 4.00

#Rotatable Bonds: 14

Polar Surface Area: 112.50

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa: 9.99

CX LogP: 0.97

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.55

References

1. Kargbo RB..  (2022)  SARS-CoV-2: Novel Therapeutic Approaches for Diagnosis and Treatment.,  13  (7.0): [PMID:35928857] [10.1021/acsmedchemlett.2c00231]

Source

Source(1):

• Scientific Literature