ID: ALA1796229

Max Phase: Preclinical

Molecular Formula: C21H30N4O4

Molecular Weight: 402.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1)NO

Standard InChI:  InChI=1S/C21H30N4O4/c26-19(23-29)15-17(14-16-8-4-5-9-16)20(27)24-12-6-7-13-25(24)21(28)22-18-10-2-1-3-11-18/h1-3,10-11,16-17,29H,4-9,12-15H2,(H,22,28)(H,23,26)/t17-/m1/s1

Standard InChI Key:  RYOBTVDALBXZJG-QGZVFWFLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 402.50

Molecular Weight (Monoisotopic): 402.2267

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.33

References

1. East SP, Ayscough A, Toogood-Johnson I, Taylor S, Thomas W..  (2011)  Peptidomimetic inhibitors of bacterial peptide deformylase.,  21  (13): [PMID:21621999] [10.1016/j.bmcl.2011.04.132]

Source

Source(1):

• Scientific Literature