ID: ALA4067210

Max Phase: Preclinical

Molecular Formula: C13H17N3O

Molecular Weight: 231.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)Cn1ncc2ccc3c(c21)CCCO3

Standard InChI:  InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1

Standard InChI Key:  FJRIVFVALIEIOY-VIFPVBQESA-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: 231.30

Molecular Weight (Monoisotopic): 231.1372

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 53.07

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 1.37

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.72

References

1. Glennon RA..  (2017)  The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse.,  60  (7): [PMID:28244748] [10.1021/acs.jmedchem.7b00085]

Source

Source(1):

• Scientific Literature