(R)-N-(1H-Benzo[d][1,2,3]triazol-5-yl)-1-(1-(3-Chlorophenyl)cyclopentane-1-carbonyl)pyrrolidine-2-carboxamide

ID: ALA5219472

Chembl Id: CHEMBL5219472

PubChem CID: 168299418

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O2

Molecular Weight: 437.93

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]nnc2c1)[C@H]1CCCN1C(=O)C1(c2cccc(Cl)c2)CCCC1

Standard InChI:  InChI=1S/C23H24ClN5O2/c24-16-6-3-5-15(13-16)23(10-1-2-11-23)22(31)29-12-4-7-20(29)21(30)25-17-8-9-18-19(14-17)27-28-26-18/h3,5-6,8-9,13-14,20H,1-2,4,7,10-12H2,(H,25,30)(H,26,27,28)/t20-/m1/s1

Standard InChI Key:  OQXKALXQYNBJIQ-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA5219472

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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

Calculated Properties

Molecular Weight: 437.93

Molecular Weight (Monoisotopic): 437.1619

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: 0.60

CX LogP: 4.24

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.80

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