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

ID: ALA4447086

Chembl Id: CHEMBL4447086

PubChem CID: 155519168

Max Phase: Preclinical

Molecular Formula: C25H30N6O5

Molecular Weight: 494.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)Cc2ccccc2)nn1)C(=O)NO

Standard InChI:  InChI=1S/C25H30N6O5/c1-17(2)12-21(24(33)29-35)27-25(34)26-14-20-15-31(30-28-20)22-11-7-6-10-19(22)16-36-23(32)13-18-8-4-3-5-9-18/h3-11,15,17,21,35H,12-14,16H2,1-2H3,(H,29,33)(H2,26,27,34)/t21-/m0/s1

Standard InChI Key:  QPUVYSZXWUYFKB-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4447086

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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: 494.55

Molecular Weight (Monoisotopic): 494.2278

AlogP: 2.27

#Rotatable Bonds: 11

Polar Surface Area: 147.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.18

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