ID: ALA5207599

Max Phase: Preclinical

Molecular Formula: C27H39N5O2S

Molecular Weight: 497.71

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccs2)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C27H39N5O2S/c33-26(28-20-8-6-9-20)18-21(13-16-31-14-4-1-5-15-31)29-27(34)23-19-24(25-12-7-17-35-25)32(30-23)22-10-2-3-11-22/h7,12,17,19-22H,1-6,8-11,13-16,18H2,(H,28,33)(H,29,34)/t21-/m0/s1

Standard InChI Key:  ZZBMUQBBLXZDHH-NRFANRHFSA-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: 497.71

Molecular Weight (Monoisotopic): 497.2824

AlogP: 4.76

#Rotatable Bonds: 10

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 6

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: 3.59

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.48

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