(2R,4S)-4-(4-(3-(hydroxycarbamoyl)phenyl)-1H-1,2,3-triazol-1-yl)-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

ID: ALA3793645

Chembl Id: CHEMBL3793645

PubChem CID: 137175008

Max Phase: Preclinical

Molecular Formula: C23H25N5O4

Molecular Weight: 435.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H25N5O4/c29-22(25-32)18-10-4-9-17(12-18)20-15-28(26-24-20)19-13-21(23(30)31)27(14-19)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,12,15,19,21,32H,5,8,11,13-14H2,(H,25,29)(H,30,31)/t19-,21+/m0/s1

Standard InChI Key:  YVHHXROATFMUDA-PZJWPPBQSA-N

Alternative Forms

1. Parent:

   

   ALA3793645

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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: 435.48

Molecular Weight (Monoisotopic): 435.1907

AlogP: 2.40

#Rotatable Bonds: 8

Polar Surface Area: 120.58

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.48

CX Basic pKa: 10.24

CX LogP: 0.28

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.12

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