(S)-2-(4-((3-(1-(Hydroxyamino)-4-methyl-1-oxopentan-2-yl)ureido)methyl)-1H-1,2,3-triazol-1-yl)benzyl [1,1'-biphenyl]-4-carboxylate

ID: ALA4589801

Chembl Id: CHEMBL4589801

PubChem CID: 155568667

Max Phase: Preclinical

Molecular Formula: C30H32N6O5

Molecular Weight: 556.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccc(-c3ccccc3)cc2)nn1)C(=O)NO

Standard InChI:  InChI=1S/C30H32N6O5/c1-20(2)16-26(28(37)34-40)32-30(39)31-17-25-18-36(35-33-25)27-11-7-6-10-24(27)19-41-29(38)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,18,20,26,40H,16-17,19H2,1-2H3,(H,34,37)(H2,31,32,39)/t26-/m0/s1

Standard InChI Key:  WRIYSSAUUYTGDB-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4589801

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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: 556.62

Molecular Weight (Monoisotopic): 556.2434

AlogP: 4.01

#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: 4.46

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -1.00

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