ID: ALA4846749

Max Phase: Preclinical

Molecular Formula: C29H30ClF3N6O3

Molecular Weight: 603.05

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(C[C@@H]1Cc2cc(Cl)c3[nH]cnc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1

Standard InChI:  InChI=1S/C29H30ClF3N6O3/c30-22-12-18-11-19(27(41)38(15-29(31,32)33)14-21(18)25-26(22)35-16-34-25)13-24(40)37-8-6-20(7-9-37)39-10-5-17-3-1-2-4-23(17)36-28(39)42/h1-4,12,16,19-20H,5-11,13-15H2,(H,34,35)(H,36,42)/t19-/m0/s1

Standard InChI Key:  LAZILMAWWFHXME-IBGZPJMESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 603.05

Molecular Weight (Monoisotopic): 602.2020

AlogP: 4.75

#Rotatable Bonds: 4

Polar Surface Area: 101.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.07

CX Basic pKa: 5.39

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.45

Np Likeness Score: -0.55

References

1. Luo G, Jiang XJ, Chen L, Conway CM, Gulianello M, Kostich W, Keavy D, Signor LJ, Chen P, Davis C, Whiterock VJ, Schartman R, Widmann KA, Macor JE, Dubowchik GM..  (2021)  Calcitonin gene-related peptide (CGRP) receptor antagonists: Heterocyclic modification of a novel azepinone lead.,  43  [PMID:33932522] [10.1016/j.bmcl.2021.128077]

Source

Source(1):

• Scientific Literature