ID: ALA1259174

Max Phase: Preclinical

Molecular Formula: C22H27N3OS

Molecular Weight: 381.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2

Standard InChI:  InChI=1S/C22H27N3OS/c1-16(26)23-15-17-7-8-22-19(13-17)20(25-11-9-24(2)10-12-25)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,23,26)/t20-/m0/s1

Standard InChI Key:  YBCFDDCJLZVHPZ-FQEVSTJZSA-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: 381.55

Molecular Weight (Monoisotopic): 381.1875

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.03

CX LogP: 2.99

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -0.64

References

1. Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T..  (2010)  Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for α(1)-adrenoceptors.,  53  (19): [PMID:20857909] [10.1021/jm100652h]

Source

Source(1):

• Scientific Literature