ID: ALA5204058

Max Phase: Preclinical

Molecular Formula: C31H44FN5O2

Molecular Weight: 537.72

Representations

Canonical SMILES:  CCc1cc(F)ccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1

Standard InChI:  InChI=1S/C31H44FN5O2/c1-2-22-19-23(32)13-14-27(22)29-21-28(35-37(29)26-11-4-5-12-26)31(39)34-25(15-18-36-16-6-3-7-17-36)20-30(38)33-24-9-8-10-24/h13-14,19,21,24-26H,2-12,15-18,20H2,1H3,(H,33,38)(H,34,39)/t25-/m0/s1

Standard InChI Key:  MRNKIVPOLKWQTQ-VWLOTQADSA-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: 537.72

Molecular Weight (Monoisotopic): 537.3479

AlogP: 5.40

#Rotatable Bonds: 11

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 5

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: 4.91

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: -1.23

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