ID: ALA5203576

Max Phase: Preclinical

Molecular Formula: C29H36F5N5O2

Molecular Weight: 581.63

Representations

Canonical SMILES:  O=C(C[C@@H](CN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C29H36F5N5O2/c30-28(31)13-6-14-38(18-28)17-20(15-26(40)35-19-7-5-8-19)36-27(41)24-16-25(39(37-24)21-9-1-2-10-21)22-11-3-4-12-23(22)29(32,33)34/h3-4,11-12,16,19-21H,1-2,5-10,13-15,17-18H2,(H,35,40)(H,36,41)/t20-/m0/s1

Standard InChI Key:  WVXPEKAVEYHVJE-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: 581.63

Molecular Weight (Monoisotopic): 581.2789

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 79.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.98

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -1.03

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