ID: ALA1202783

Max Phase: Preclinical

Molecular Formula: C19H27ClN2O4

Molecular Weight: 346.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1.Cl

Standard InChI:  InChI=1S/C19H26N2O4.ClH/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17;/h1-3,10,17,20H,4-9,11-14H2;1H/t17-;/m0./s1

Standard InChI Key:  YJXRBQIKJUJCPY-LMOVPXPDSA-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: 346.43

Molecular Weight (Monoisotopic): 346.1893

AlogP: 1.16

#Rotatable Bonds: 5

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.20

CX LogP: 0.95

CX LogD: 0.06

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -0.42

References

1. Berg S, Larsson LG, Rényi L, Ross SB, Thorberg SO, Thorell-Svantesson G..  (1998)  (R)-(+)-2-[[[3-(Morpholinomethyl)-2H-chromen-8-yl]oxy]methyl] morpholine methanesulfonate: a new selective rat 5-hydroxytryptamine1B receptor antagonist.,  41  (11): [PMID:9599242] [10.1021/jm970806i]

Source

Source(1):

• Scientific Literature