(S)-2-(4-((3-(1-(Hydroxyamino)-4-methyl-1-oxopentan-2-yl)ureido)methyl)-1H-1,2,3-triazol-1-yl)benzyl 4-methoxybenzoate

ID: ALA4516832

Chembl Id: CHEMBL4516832

PubChem CID: 155540506

Max Phase: Preclinical

Molecular Formula: C25H30N6O6

Molecular Weight: 510.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1

Standard InChI:  InChI=1S/C25H30N6O6/c1-16(2)12-21(23(32)29-35)27-25(34)26-13-19-14-31(30-28-19)22-7-5-4-6-18(22)15-37-24(33)17-8-10-20(36-3)11-9-17/h4-11,14,16,21,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t21-/m0/s1

Standard InChI Key:  OIYPJAXDTUWFCJ-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4516832

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.55

Molecular Weight (Monoisotopic): 510.2227

AlogP: 2.35

#Rotatable Bonds: 11

Polar Surface Area: 156.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -1.09

References

1. Cao J, Zang J, Kong X, Zhao C, Chen T, Ran Y, Dong H, Xu W, Zhang Y..  (2019)  Leucine ureido derivatives as aminopeptidase N inhibitors using click chemistry. Part II.,  27  (6): [PMID:30737134] [10.1016/j.bmc.2019.01.041]

Source

Source(1):

• Scientific Literature