(S)-2-(3-((1-(2-(Benzyloxy)benzyl)-1H-1,2,3-triazol-4-yl)methyl)ureido)-N-hydroxy-4-methylpentanamide

ID: ALA4125687

Chembl Id: CHEMBL4125687

PubChem CID: 145952863

Max Phase: Preclinical

Molecular Formula: C24H30N6O4

Molecular Weight: 466.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO

Standard InChI:  InChI=1S/C24H30N6O4/c1-17(2)12-21(23(31)28-33)26-24(32)25-13-20-15-30(29-27-20)14-19-10-6-7-11-22(19)34-16-18-8-4-3-5-9-18/h3-11,15,17,21,33H,12-14,16H2,1-2H3,(H,28,31)(H2,25,26,32)/t21-/m0/s1

Standard InChI Key:  XFRYFTSUUZTQBM-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4125687

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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: 466.54

Molecular Weight (Monoisotopic): 466.2329

AlogP: 2.62

#Rotatable Bonds: 11

Polar Surface Area: 130.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 0.04

CX LogP: 2.72

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.35

References

1. Cao J, Ma C, Zang J, Gao S, Gao Q, Kong X, Yan Y, Liang X, Ding Q, Zhao C, Wang B, Xu W, Zhang Y..  (2018)  Novel leucine ureido derivatives as aminopeptidase N inhibitors using click chemistry.,  26  (12): [PMID:29859750] [10.1016/j.bmc.2018.04.041]

Source

Source(1):

• Scientific Literature