ID: ALA2310848

Max Phase: Preclinical

Molecular Formula: C20H29N3O4

Molecular Weight: 375.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](CN(O)C=O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C

Standard InChI:  InChI=1S/C20H29N3O4/c1-4-5-8-17(12-22(27)14-24)19(25)23-13-16-10-7-6-9-15(16)11-18(23)20(26)21(2)3/h6-7,9-10,14,17-18,27H,4-5,8,11-13H2,1-3H3/t17-,18+/m1/s1

Standard InChI Key:  JIRNYLOGFFOWSZ-MSOLQXFVSA-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: 375.47

Molecular Weight (Monoisotopic): 375.2158

AlogP: 1.68

#Rotatable Bonds: 8

Polar Surface Area: 81.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.40

References

1. Davies SJ, Ayscough AP, Beckett RP, Clements JM, Doel S, Pratt LM, Spavold ZM, Thomas SW, Whittaker M..  (2003)  Structure--activity relationships of the peptide deformylase inhibitor BB-3497: modification of the P2' and P3' side chains.,  13  (16): [PMID:12873500] [10.1016/s0960-894x(03)00533-x]

Source

Source(1):

• Scientific Literature