ID: ALA3245286

Max Phase: Preclinical

Molecular Formula: C26H24N2O6

Molecular Weight: 344.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C[C@H](c2ccc3c(c2)OCO3)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C22H20N2O2.C4H4O4/c1-24-11-15(13-5-6-20-21(9-13)26-12-25-20)7-17-16-3-2-4-18-22(16)14(10-23-18)8-19(17)24;5-3(6)1-2-4(7)8/h2-7,9-10,15,19,23H,8,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,19-;/m1./s1

Standard InChI Key:  BXSLPMYKOBQBIO-FBMJDTNQSA-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: 344.41

Molecular Weight (Monoisotopic): 344.1525

AlogP: 3.93

#Rotatable Bonds: 1

Polar Surface Area: 37.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.05

CX LogP: 3.67

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

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