ID: ALA433377

Max Phase: Preclinical

Molecular Formula: C18H19N3O4

Molecular Weight: 341.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cnccn1)[C@@H](O)C(C)(C)O2

Standard InChI:  InChI=1S/C18H19N3O4/c1-10(22)11-4-5-14-12(8-11)15(16(23)18(2,3)25-14)21-17(24)13-9-19-6-7-20-13/h4-9,15-16,23H,1-3H3,(H,21,24)/t15-,16+/m0/s1

Standard InChI Key:  KLVRLMUZFVRPQR-JKSUJKDBSA-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: 341.37

Molecular Weight (Monoisotopic): 341.1376

AlogP: 1.68

#Rotatable Bonds: 3

Polar Surface Area: 101.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.46

CX Basic pKa:

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: 0.02

References

1. Chan WN, Evans JM, Hadley MS, Herdon HJ, Jerman JC, Parsons AA, Read SJ, Stean TO, Thompson M, Upton N..  (1999)  Identification of (-)-cis-6-acetyl-4S-(3-chloro-4-fluoro-benzoylamino)- 3,4-dihydro-2,2-dimethyl-2H-benzo[b]pyran-3S-ol as a potential antimigraine agent.,  9  (2): [PMID:10021946] [10.1016/s0960-894x(98)00728-8]

Source

Source(1):

• Scientific Literature