N1-(4-((6,7-Dimethoxy-4-((1-(4-methoxybenzyl)piperidin-4-yl)amino)quinazolin-2-yl)amino)phenyl)-N8-hydroxyoctanediamide

ID: ALA4554522

Chembl Id: CHEMBL4554522

PubChem CID: 155556138

Max Phase: Preclinical

Molecular Formula: C37H47N7O6

Molecular Weight: 685.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1

Standard InChI:  InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)

Standard InChI Key:  YCEGYFYGGNMXMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554522

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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: 685.83

Molecular Weight (Monoisotopic): 685.3588

AlogP: 6.26

#Rotatable Bonds: 17

Polar Surface Area: 159.20

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa: 8.20

CX LogP: 4.50

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: -0.94

References

1. Soumyanarayanan U, Ramanujulu PM, Mustafa N, Haider S, Fang Nee AH, Tong JX, Tan KSW, Chng WJ, Dymock BW..  (2019)  Discovery of a potent histone deacetylase (HDAC) 3/6 selective dual inhibitor.,  184  [PMID:31627059] [10.1016/j.ejmech.2019.111755]

Source

Source(1):

• Scientific Literature