ID: ALA1259172

Max Phase: Preclinical

Molecular Formula: C25H30FN5O

Molecular Weight: 435.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H30FN5O/c26-20-2-4-21(5-3-20)31-17-23(22-15-18(16-27)1-6-24(22)31)19-7-10-29(11-8-19)13-14-30-12-9-28-25(30)32/h1-6,15,17,19H,7-14,16,27H2,(H,28,32)

Standard InChI Key:  PBYSLXLVOFLVAY-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: 435.55

Molecular Weight (Monoisotopic): 435.2434

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 66.53

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.28

CX LogP: 2.67

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.19

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