ID: ALA4575123

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O2S

Molecular Weight: 349.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1

Standard InChI:  InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)

Standard InChI Key:  BPCUCWYWVVQEIW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 349.84

Molecular Weight (Monoisotopic): 349.0652

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.66

CX Basic pKa: 3.75

CX LogP: 4.04

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -1.30

References

1. Pollinger J, Gellrich L, Schierle S, Kilu W, Schmidt J, Kalinowsky L, Ohrndorf J, Kaiser A, Heering J, Proschak E, Merk D..  (2019)  Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation.,  62  (4): [PMID:30702885] [10.1021/acs.jmedchem.8b01848]

Source

Source(1):

• Scientific Literature