ID: ALA5204090

Max Phase: Preclinical

Molecular Formula: C30H38F3N5O3

Molecular Weight: 573.66

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CC2(COC2)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C30H38F3N5O3/c31-30(32,33)24-11-4-3-10-23(24)26-15-25(36-38(26)22-8-1-2-9-22)28(40)35-21(14-27(39)34-20-6-5-7-20)12-13-37-16-29(17-37)18-41-19-29/h3-4,10-11,15,20-22H,1-2,5-9,12-14,16-19H2,(H,34,39)(H,35,40)/t21-/m0/s1

Standard InChI Key:  LPWZUBREIBTPHZ-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: 573.66

Molecular Weight (Monoisotopic): 573.2927

AlogP: 4.56

#Rotatable Bonds: 10

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.37

CX LogP: 3.30

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.44

Np Likeness Score: -0.97

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