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

ID: ALA3793975

Chembl Id: CHEMBL3793975

PubChem CID: 137175005

Max Phase: Preclinical

Molecular Formula: C22H25N5O3

Molecular Weight: 407.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(-c2cn([C@H]3C[C@H](CO)N(CCc4ccccc4)C3)nn2)c1

Standard InChI:  InChI=1S/C22H25N5O3/c28-15-20-12-19(13-26(20)10-9-16-5-2-1-3-6-16)27-14-21(23-25-27)17-7-4-8-18(11-17)22(29)24-30/h1-8,11,14,19-20,28,30H,9-10,12-13,15H2,(H,24,29)/t19-,20+/m0/s1

Standard InChI Key:  LIMXAXNNYRTMIA-VQTJNVASSA-N

Alternative Forms

1. Parent:

   

   ALA3793975

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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: 407.47

Molecular Weight (Monoisotopic): 407.1957

AlogP: 1.91

#Rotatable Bonds: 7

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: 8.73

CX Basic pKa: 9.34

CX LogP: 1.64

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.07

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