ID: ALA5198051

Max Phase: Preclinical

Molecular Formula: C28H38F3N5O2S

Molecular Weight: 565.71

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccsc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1

Standard InChI Key:  VYIFTPPPAZOYTE-FQEVSTJZSA-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: 565.71

Molecular Weight (Monoisotopic): 565.2698

AlogP: 5.78

#Rotatable Bonds: 10

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: 4.60

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.27

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