ID: ALA5206038

Max Phase: Preclinical

Molecular Formula: C29H40ClN5O2

Molecular Weight: 526.13

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2Cl)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C29H40ClN5O2/c30-25-14-5-4-13-24(25)27-20-26(33-35(27)23-11-2-3-12-23)29(37)32-22(15-18-34-16-6-1-7-17-34)19-28(36)31-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,31,36)(H,32,37)/t22-/m0/s1

Standard InChI Key:  JYPKPKKWYMYVIH-QFIPXVFZSA-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: 526.13

Molecular Weight (Monoisotopic): 525.2871

AlogP: 5.35

#Rotatable Bonds: 10

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 4.42

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.24

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