N-hydroxy-3-(1-((3R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)benzamide

ID: ALA3794272

Chembl Id: CHEMBL3794272

PubChem CID: 137175020

Max Phase: Preclinical

Molecular Formula: C23H27N5O3

Molecular Weight: 421.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(-c2cn([C@@H]3C[C@H](CO)N(CCCc4ccccc4)C3)nn2)c1

Standard InChI:  InChI=1S/C23H27N5O3/c29-16-21-13-20(14-27(21)11-5-8-17-6-2-1-3-7-17)28-15-22(24-26-28)18-9-4-10-19(12-18)23(30)25-31/h1-4,6-7,9-10,12,15,20-21,29,31H,5,8,11,13-14,16H2,(H,25,30)/t20-,21-/m1/s1

Standard InChI Key:  DPZZRMSZBQPJFO-NHCUHLMSSA-N

Alternative Forms

1. Parent:

   

   ALA3794272

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.50

Molecular Weight (Monoisotopic): 421.2114

AlogP: 2.30

#Rotatable Bonds: 8

Polar Surface Area: 103.51

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.88

CX Basic pKa: 9.59

CX LogP: 1.85

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.08

References

1. Tian Y, Jin J, Wang C, Lv W, Li X, Che X, Gong Y, Li Y, Li Q, Hou J, Wang PG, Shen J..  (2016)  A sub-milligram-synthesis protocol for in vitro screening of HDAC11 inhibitors.,  26  (10): [PMID:27055940] [10.1016/j.bmcl.2016.03.116]

Source

Source(1):

• Scientific Literature