ID: ALA202434

Max Phase: Preclinical

Molecular Formula: C16H19ClN4O

Molecular Weight: 318.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12

Standard InChI:  InChI=1S/C16H19ClN4O/c17-12-8-13(15-18-4-7-21(15)10-12)16(22)19-9-11-3-6-20-5-1-2-14(11)20/h4,7-8,10-11,14H,1-3,5-6,9H2,(H,19,22)/t11-,14-/m0/s1

Standard InChI Key:  SKYGATVDBNOBSE-FZMZJTMJSA-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: 318.81

Molecular Weight (Monoisotopic): 318.1247

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 49.64

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.39

CX Basic pKa: 9.92

CX LogP: 0.99

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -1.17

References

1. Becker DP, Flynn DL, Moormann AE, Nosal R, Villamil CI, Loeffler R, Gullikson GW, Moummi C, Yang DC..  (2006)  Pyrrolizidine esters and amides as 5-HT4 receptor agonists and antagonists.,  49  (3): [PMID:16451077] [10.1021/jm0509501]

Source

Source(1):

• Scientific Literature