ID: ALA258370

Max Phase: Preclinical

Molecular Formula: C18H17NO3

Molecular Weight: 295.34

Molecule Type: Small molecule

Representations

Synonyms (1): pukateine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN1CCc2cc3c(c4c2C1Cc1cccc(O)c1-4)OCO3

Standard InChI:  InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3

Standard InChI Key:  IKMXUUHNYQWZBC-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 2.87

#Rotatable Bonds: 0

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa: 7.15

CX LogP: 3.02

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: 1.72

References

1. Zhang A, Zhang Y, Branfman AR, Baldessarini RJ, Neumeyer JL..  (2007)  Advances in development of dopaminergic aporphinoids.,  50  (2): [PMID:17228858] [10.1021/jm060959i]

Source

Source(1):

• Scientific Literature