ID: ALA5204722

Max Phase: Preclinical

Molecular Formula: C30H38F5N5O2

Molecular Weight: 595.66

Representations

Canonical SMILES:  O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1

Standard InChI:  InChI=1S/C30H38F5N5O2/c31-29(32)14-6-15-39(19-29)16-13-21(17-27(41)36-20-7-5-8-20)37-28(42)25-18-26(40(38-25)22-9-1-2-10-22)23-11-3-4-12-24(23)30(33,34)35/h3-4,11-12,18,20-22H,1-2,5-10,13-17,19H2,(H,36,41)(H,37,42)/t21-/m0/s1

Standard InChI Key:  KNTDZVKHLMLJBV-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: 595.66

Molecular Weight (Monoisotopic): 595.2946

AlogP: 5.96

#Rotatable Bonds: 10

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: 5.53

CX LogP: 4.72

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.02

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