LP99

ID: ALA4650212

Chembl Id: CHEMBL4650212

PubChem CID: 138991750

Max Phase: Preclinical

Molecular Formula: C26H30ClN3O4S

Molecular Weight: 516.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@@H](NS(=O)(=O)CC(C)C)[C@@H]3c3ccc(Cl)cc3)ccc12

Standard InChI:  InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m1/s1

Standard InChI Key:  LVDRREOUMKACNJ-GJZUVCINSA-N

Alternative Forms

1. Parent:

   

   ALA4650212

   ---

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

Calculated Properties

Molecular Weight: 516.06

Molecular Weight (Monoisotopic): 515.1646

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 88.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -0.95

References

1. Clark PG, Vieira LC, Tallant C, Fedorov O, Singleton DC, Rogers CM, Monteiro OP, Bennett JM, Baronio R, Muller S, Daniels DL, Mendez J, Knapp S, Brennan PE, Dixon DJ..  (2015)  LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor,  (21): [PMID:25864491] [10.1002/anie.201501394]

Source

Source(1):

• EUbOPEN Chemogenomic Library