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

ID: ALA5200205

Chembl Id: CHEMBL5200205

PubChem CID: 139464179

Max Phase: Preclinical

Molecular Formula: C27H35FN6O3

Molecular Weight: 510.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H35FN6O3/c1-37-16-15-34(13-3-2-6-21-9-7-19-5-4-12-29-25(19)32-21)14-11-23(27(35)36)33-26-22-10-8-20(28)17-24(22)30-18-31-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1

Standard InChI Key:  SQXIAJNIFTZJMD-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5200205

   ---

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: 510.61

Molecular Weight (Monoisotopic): 510.2755

AlogP: 3.75

#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: 3.75

CX Basic pKa: 9.70

CX LogP: 0.67

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.91

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