ID: ALA5203748

Max Phase: Preclinical

Molecular Formula: C30H43N5O2S

Molecular Weight: 537.77

Representations

Canonical SMILES:  CSc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1

Standard InChI:  InChI=1S/C30H43N5O2S/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/t23-/m0/s1

Standard InChI Key:  PPRPHTVPUQEJKK-QHCPKHFHSA-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: 537.77

Molecular Weight (Monoisotopic): 537.3137

AlogP: 5.42

#Rotatable Bonds: 11

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 6

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: 4.44

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.19

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