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

ID: ALA4469933

Chembl Id: CHEMBL4469933

PubChem CID: 155534393

Max Phase: Preclinical

Molecular Formula: C26H30N6O5

Molecular Weight: 506.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30N6O5/c1-18(2)14-22(25(34)30-36)28-26(35)27-15-21-16-32(31-29-21)23-11-7-6-10-20(23)17-37-24(33)13-12-19-8-4-3-5-9-19/h3-13,16,18,22,36H,14-15,17H2,1-2H3,(H,30,34)(H2,27,28,35)/b13-12+/t22-/m0/s1

Standard InChI Key:  LOPCOGBTGUDFGY-GNNUASRNSA-N

Alternative Forms

1. Parent:

   

   ALA4469933

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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: 506.56

Molecular Weight (Monoisotopic): 506.2278

AlogP: 2.74

#Rotatable Bonds: 11

Polar Surface Area: 147.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.86

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