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

ID: ALA4549692

Chembl Id: CHEMBL4549692

PubChem CID: 155543532

Max Phase: Preclinical

Molecular Formula: C24H28N6O5

Molecular Weight: 480.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccccc2)nn1)C(=O)NO

Standard InChI:  InChI=1S/C24H28N6O5/c1-16(2)12-20(22(31)28-34)26-24(33)25-13-19-14-30(29-27-19)21-11-7-6-10-18(21)15-35-23(32)17-8-4-3-5-9-17/h3-11,14,16,20,34H,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1

Standard InChI Key:  PHDOMKDPXJNFMQ-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4549692

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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: 480.53

Molecular Weight (Monoisotopic): 480.2121

AlogP: 2.34

#Rotatable Bonds: 10

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: 2.81

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -1.10

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