3-[[(2S)-2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-pyrazin-1-yl]butanoyl]amino]-5-[hexyl(methyl)amino]-4-oxo-pentanoic acid

ID: ALA5280661

Chembl Id: CHEMBL5280661

Max Phase: Preclinical

Molecular Formula: C28H45N7O6

Molecular Weight: 575.71

Names and Identifiers

Canonical SMILES:  CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O

Standard InChI:  InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/t19?,21-/m0/s1

Standard InChI Key:  XIMITGPWYYFUQF-QWAKEFERSA-N

Alternative Forms

1. Parent:

   

   ALA5280661

   ---

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: 575.71

Molecular Weight (Monoisotopic): 575.3431

AlogP: 2.84

#Rotatable Bonds: 17

Polar Surface Area: 172.55

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa: 7.53

CX LogP: -0.55

CX LogD: -0.74

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.86

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature