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

ID: ALA4464587

Chembl Id: CHEMBL4464587

PubChem CID: 155530366

Max Phase: Preclinical

Molecular Formula: C24H34N6O5

Molecular Weight: 486.57

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/C24H34N6O5/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/h6-7,10-11,14,16-17,20,34H,3-5,8-9,12-13,15H2,1-2H3,(H,28,31)(H2,25,26,33)/t20-/m0/s1

Standard InChI Key:  OXAIAXGFBLALSB-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4464587

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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: 486.57

Molecular Weight (Monoisotopic): 486.2591

AlogP: 2.61

#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: 2.87

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.15

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