ID: ALA3245289

Max Phase: Preclinical

Molecular Formula: C25H24N2O4

Molecular Weight: 300.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C[C@@H](c2ccccc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C21H20N2.C4H4O4/c1-23-13-16(14-6-3-2-4-7-14)10-18-17-8-5-9-19-21(17)15(12-22-19)11-20(18)23;5-3(6)1-2-4(7)8/h2-10,12,16,20,22H,11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,20+;/m0./s1

Standard InChI Key:  QHVLEEQTUJJDTQ-DEJBJBBRSA-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: 300.40

Molecular Weight (Monoisotopic): 300.1626

AlogP: 4.21

#Rotatable Bonds: 1

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 4.05

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: 0.93

References

1. Bach NJ, Kornfeld EC, Dorman DE..  (1977)  Synthesis and biological activity of 8-arylergolines.,  20  (8): [PMID:561190] [10.1021/jm00218a025]

Source

Source(1):

• Scientific Literature