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

ID: ALA4467237

Chembl Id: CHEMBL4467237

PubChem CID: 155532166

Max Phase: Preclinical

Molecular Formula: C19H26N6O5

Molecular Weight: 418.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1

Standard InChI:  InChI=1S/C19H26N6O5/c1-12(2)8-16(18(27)23-29)21-19(28)20-9-15-10-25(24-22-15)17-7-5-4-6-14(17)11-30-13(3)26/h4-7,10,12,16,29H,8-9,11H2,1-3H3,(H,23,27)(H2,20,21,28)/t16-/m0/s1

Standard InChI Key:  JJAXHPGTQNKPTQ-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4467237

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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: 418.45

Molecular Weight (Monoisotopic): 418.1965

AlogP: 1.05

#Rotatable Bonds: 9

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: 0.76

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -1.01

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