ID: ALA4456660

Max Phase: Preclinical

Molecular Formula: C28H30N6O5

Molecular Weight: 530.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2cccc3ccccc23)nn1)C(=O)NO

Standard InChI:  InChI=1S/C28H30N6O5/c1-18(2)14-24(26(35)32-38)30-28(37)29-15-21-16-34(33-31-21)25-13-6-4-9-20(25)17-39-27(36)23-12-7-10-19-8-3-5-11-22(19)23/h3-13,16,18,24,38H,14-15,17H2,1-2H3,(H,32,35)(H2,29,30,37)/t24-/m0/s1

Standard InChI Key:  AARBAVOFBGGQFJ-DEOSSOPVSA-N

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

Properties

Molecular Weight: 530.59

Molecular Weight (Monoisotopic): 530.2278

AlogP: 3.50

#Rotatable Bonds: 10

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: 3.80

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.11

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