3-(1-((3R,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)-N-hydroxybenzamide

ID: ALA3794142

Chembl Id: CHEMBL3794142

PubChem CID: 137175042

Max Phase: Preclinical

Molecular Formula: C21H23N5O3

Molecular Weight: 393.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(-c2cn([C@@H]3C[C@@H](CO)N(Cc4ccccc4)C3)nn2)c1

Standard InChI:  InChI=1S/C21H23N5O3/c27-14-19-10-18(12-25(19)11-15-5-2-1-3-6-15)26-13-20(22-24-26)16-7-4-8-17(9-16)21(28)23-29/h1-9,13,18-19,27,29H,10-12,14H2,(H,23,28)/t18-,19+/m1/s1

Standard InChI Key:  LPMOFQNCPDTOQQ-MOPGFXCFSA-N

Alternative Forms

1. Parent:

   

   ALA3794142

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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: 393.45

Molecular Weight (Monoisotopic): 393.1801

AlogP: 1.87

#Rotatable Bonds: 6

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: 9.19

CX Basic pKa: 8.54

CX LogP: 1.50

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.19

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