ID: ALA5220994

Max Phase: Preclinical

Molecular Formula: C22H19ClF3N5O2

Molecular Weight: 477.87

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1

Standard InChI:  InChI=1S/C22H19ClF3N5O2/c23-13-3-1-12(2-4-13)21(10-22(25,26)11-21)20(33)31-9-14(24)7-17(31)19(32)29-18-6-5-15-16(28-18)8-27-30-15/h1-6,8,14,17H,7,9-11H2,(H,27,30)(H,28,29,32)/t14-,17-/m1/s1

Standard InChI Key:  YWMDIJGVLFEWKQ-RHSMWYFYSA-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: 477.87

Molecular Weight (Monoisotopic): 477.1179

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 1.33

CX LogP: 2.78

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.26

References

1. Tian X, Suarez D, Thomson D, Li W, King EA, LaFrance L, Boehm J, Barton L, Di Marco C, Martyr C, Thalji R, Medina J, Knight S, Heerding D, Gao E, Nartey E, Cecconie T, Nixon C, Zhang G, Berrodin TJ, Phelps C, Patel A, Bai X, Lind K, Prabhu N, Messer J, Zhu Z, Shewchuk L, Reid R, Graves AP, McHugh C, Mangatt B..  (2022)  Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.,  65  (21.0): [PMID:36302181] [10.1021/acs.jmedchem.2c00670]

Source

Source(1):

• Scientific Literature