ID: ALA1823398

Max Phase: Preclinical

Molecular Formula: C15H15N2O5P

Molecular Weight: 334.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc2cc(-c3ccccc3)cnc2n1CCCP(=O)(O)O

Standard InChI:  InChI=1S/C15H15N2O5P/c18-15-17(7-4-8-23(19,20)21)14-13(22-15)9-12(10-16-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,19,20,21)

Standard InChI Key:  QVBJOGYKGJQONT-UHFFFAOYSA-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: 334.27

Molecular Weight (Monoisotopic): 334.0719

AlogP: 2.22

#Rotatable Bonds: 5

Polar Surface Area: 105.56

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.84

CX Basic pKa: 0.66

CX LogP: 0.60

CX LogD: -1.53

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.76

References

1. Andaloussi M, Lindh M, Björkelid C, Suresh S, Wieckowska A, Iyer H, Karlén A, Larhed M..  (2011)  Substitution of the phosphonic acid and hydroxamic acid functionalities of the DXR inhibitor FR900098: an attempt to improve the activity against Mycobacterium tuberculosis.,  21  (18): [PMID:21824775] [10.1016/j.bmcl.2011.07.005]

Source

Source(1):

• Scientific Literature