ID: ALA2263361

Max Phase: Preclinical

Molecular Formula: C17H24N3OPS

Molecular Weight: 349.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CO)NCP1(=S)CNc2cccc3cccc(c23)NC1

Standard InChI:  InChI=1S/C17H24N3OPS/c1-2-14(9-21)18-10-22(23)11-19-15-7-3-5-13-6-4-8-16(17(13)15)20-12-22/h3-8,14,18-21H,2,9-12H2,1H3

Standard InChI Key:  FEGHLHFBAGESEX-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: 349.44

Molecular Weight (Monoisotopic): 349.1378

AlogP: 3.39

#Rotatable Bonds: 5

Polar Surface Area: 56.32

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.05

CX LogP: 1.16

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -0.04

References

1. Uma Ravi Sankar A, Subba Reddy S, Chandra Sekhar Reddy G, Veera Narayana Reddy M, Naga Raju C.  (2011)  Synthesis, spectral, and antimicrobial evaluation of some new 8-membered phosphorus heterocyclic compounds,  20  (7): [10.1007/s00044-010-9425-z]

Source

Source(1):

• Scientific Literature