ID: ALA4448056

Max Phase: Preclinical

Molecular Formula: C24H30N4O3

Molecular Weight: 422.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2nc3cc(N4CCOCC4)ccc3n2CC2CCOCC2)cn(C)c1=O

Standard InChI:  InChI=1S/C24H30N4O3/c1-17-13-19(16-26(2)24(17)29)23-25-21-14-20(27-7-11-31-12-8-27)3-4-22(21)28(23)15-18-5-9-30-10-6-18/h3-4,13-14,16,18H,5-12,15H2,1-2H3

Standard InChI Key:  ZQLRDCUONPMTAX-UHFFFAOYSA-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: 422.53

Molecular Weight (Monoisotopic): 422.2318

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 61.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.94

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.23

References

1. Wellaway CR, Amans D, Bamborough P, Barnett H, Bit RA, Brown JA, Carlson NR, Chung CW, Cooper AWJ, Craggs PD, Davis RP, Dean TW, Evans JP, Gordon L, Harada IL, Hirst DJ, Humphreys PG, Jones KL, Lewis AJ, Lindon MJ, Lugo D, Mahmood M, McCleary S, Medeiros P, Mitchell DJ, O'Sullivan M, Le Gall A, Patel VK, Patten C, Poole DL, Shah RR, Smith JE, Stafford KAJ, Thomas PJ, Vimal M, Wall ID, Watson RJ, Wellaway N, Yao G, Prinjha RK..  (2020)  Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.,  63  (2): [PMID:31904959] [10.1021/acs.jmedchem.9b01670]

Source

Source(1):

• Scientific Literature