ID: ALA5196764

Max Phase: Preclinical

Molecular Formula: C31H41F4N5O3

Molecular Weight: 607.69

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccc(F)cc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1

Standard InChI Key:  BYIWZHCUVXONNO-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: 607.69

Molecular Weight (Monoisotopic): 607.3146

AlogP: 5.78

#Rotatable Bonds: 12

Polar Surface Area: 88.49

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 4.75

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -1.36

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