ID: ALA5202746

Max Phase: Preclinical

Molecular Formula: C29H41N5O2

Molecular Weight: 491.68

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C29H41N5O2/c35-28(30-23-12-9-13-23)20-24(16-19-33-17-7-2-8-18-33)31-29(36)26-21-27(22-10-3-1-4-11-22)34(32-26)25-14-5-6-15-25/h1,3-4,10-11,21,23-25H,2,5-9,12-20H2,(H,30,35)(H,31,36)/t24-/m0/s1

Standard InChI Key:  KBMRWAYOMTYZEO-DEOSSOPVSA-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: 491.68

Molecular Weight (Monoisotopic): 491.3260

AlogP: 4.70

#Rotatable Bonds: 10

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 3.81

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.13

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