ID: ALA5198518

Max Phase: Preclinical

Molecular Formula: C28H42N6O3

Molecular Weight: 510.68

Representations

Canonical SMILES:  Cc1noc(C)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1

Standard InChI:  InChI=1S/C28H42N6O3/c1-19-27(20(2)37-32-19)25-18-24(31-34(25)23-11-4-5-12-23)28(36)30-22(13-16-33-14-6-3-7-15-33)17-26(35)29-21-9-8-10-21/h18,21-23H,3-17H2,1-2H3,(H,29,35)(H,30,36)/t22-/m0/s1

Standard InChI Key:  YNBTWAWJCBMXBG-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: 510.68

Molecular Weight (Monoisotopic): 510.3318

AlogP: 4.30

#Rotatable Bonds: 10

Polar Surface Area: 105.29

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 2.51

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.32

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