ID: ALA5208205

Max Phase: Preclinical

Molecular Formula: C31H41N5O2

Molecular Weight: 515.70

Representations

Canonical SMILES:  C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1

Standard InChI:  InChI=1S/C31H41N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h1,4,7,11,16,22,24-26H,3,5-6,8-10,12-15,17-21H2,(H,32,37)(H,33,38)/t25-/m0/s1

Standard InChI Key:  KJQCOHOMZZPYHE-VWLOTQADSA-N

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

Properties

Molecular Weight: 515.70

Molecular Weight (Monoisotopic): 515.3260

AlogP: 4.68

#Rotatable Bonds: 10

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 3.96

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.15

References

1. Narayanan S, Dai D, Vyas Devambatla RK, Albert V, Bruneau-Latour N, Vasukuttan V, Ciblat S, Rehder K, Runyon SP, Maitra R..  (2022)  Synthesis and characterization of an orally bioavailable small molecule agonist of the apelin receptor.,  66  [PMID:35594649] [10.1016/j.bmc.2022.116789]

Source

Source(1):

• Scientific Literature