ID: ALA5201002

Max Phase: Preclinical

Molecular Formula: C28H34F5N5O2

Molecular Weight: 567.60

Representations

Canonical SMILES:  O=C(C[C@@H](CN1CCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C28H34F5N5O2/c29-27(30)12-13-37(17-27)16-19(14-25(39)34-18-6-5-7-18)35-26(40)23-15-24(38(36-23)20-8-1-2-9-20)21-10-3-4-11-22(21)28(31,32)33/h3-4,10-11,15,18-20H,1-2,5-9,12-14,16-17H2,(H,34,39)(H,35,40)/t19-/m0/s1

Standard InChI Key:  AMLGIKAGXDSSRQ-IBGZPJMESA-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: 567.60

Molecular Weight (Monoisotopic): 567.2633

AlogP: 5.18

#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: 4.88

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -1.05

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