ID: ALA1259190

Max Phase: Preclinical

Molecular Formula: C24H31N3OS

Molecular Weight: 409.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H31N3OS/c1-17(2)24(28)25-16-18-8-9-23-20(14-18)21(27-12-10-26(3)11-13-27)15-19-6-4-5-7-22(19)29-23/h4-9,14,17,21H,10-13,15-16H2,1-3H3,(H,25,28)/t21-/m0/s1

Standard InChI Key:  SHVCHMGRIYXVAY-NRFANRHFSA-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: 409.60

Molecular Weight (Monoisotopic): 409.2188

AlogP: 3.95

#Rotatable Bonds: 4

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: 4.24

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.67

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