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

ID: ALA5187174

Chembl Id: CHEMBL5187174

PubChem CID: 139463877

Max Phase: Preclinical

Molecular Formula: C28H35F3N6O3

Molecular Weight: 560.62

Names and Identifiers

Canonical SMILES:  COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O

Standard InChI:  InChI=1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1

Standard InChI Key:  ITUSCLRGOZYBSW-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5187174

   ---

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: 560.62

Molecular Weight (Monoisotopic): 560.2723

AlogP: 4.63

#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: 4.27

CX Basic pKa: 9.70

CX LogP: 1.40

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.90

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