ID: ALA3706628

Max Phase: Preclinical

Molecular Formula: C23H35N3O4

Molecular Weight: 417.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCc2ccccc21)C(C)(C)C

Standard InChI:  InChI=1S/C23H35N3O4/c1-5-6-10-18(15-25(30)16-27)21(28)24-20(23(2,3)4)22(29)26-14-9-12-17-11-7-8-13-19(17)26/h7-8,11,13,16,18,20,30H,5-6,9-10,12,14-15H2,1-4H3,(H,24,28)/t18-,20-/m1/s1

Standard InChI Key:  XBEBZFZSXGPETD-UYAOXDASSA-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: 417.55

Molecular Weight (Monoisotopic): 417.2628

AlogP: 3.15

#Rotatable Bonds: 9

Polar Surface Area: 89.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.18

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