ID: ALA1256661

Max Phase: Preclinical

Molecular Formula: C20H25ClN2OS

Molecular Weight: 340.49

Molecule Type: Small molecule

Representations

Synonyms (1): Propionylpromazine HCl
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.Cl

Standard InChI:  InChI=1S/C20H24N2OS.ClH/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1H

Standard InChI Key:  ZFWVWZODBGTOIL-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: 340.49

Molecular Weight (Monoisotopic): 340.1609

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.50

CX LogP: 4.19

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.19

References

1. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays