ID: ALA2263359

Max Phase: Preclinical

Molecular Formula: C17H23N2OPS

Molecular Weight: 334.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)OCP1(=S)CNc2cccc3cccc(c23)NC1

Standard InChI:  InChI=1S/C17H23N2OPS/c1-3-13(2)20-12-21(22)10-18-15-8-4-6-14-7-5-9-16(17(14)15)19-11-21/h4-9,13,18-19H,3,10-12H2,1-2H3

Standard InChI Key:  KRCLDMRWFFBRPG-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: 334.43

Molecular Weight (Monoisotopic): 334.1269

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 33.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.96

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.13

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