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

ID: ALA5184704

Chembl Id: CHEMBL5184704

PubChem CID: 139463566

Max Phase: Preclinical

Molecular Formula: C26H36N8O3

Molecular Weight: 508.63

Names and Identifiers

Canonical SMILES:  COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O

Standard InChI:  InChI=1S/C26H36N8O3/c1-37-17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1

Standard InChI Key:  MKSZPWOPXXEADG-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA5184704

   ---

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: 508.63

Molecular Weight (Monoisotopic): 508.2910

AlogP: 2.64

#Rotatable Bonds: 15

Polar Surface Area: 130.32

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 9.70

CX LogP: -0.17

CX LogD: -0.45

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.31

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