ID: ALA332546

Max Phase: Preclinical

Molecular Formula: C16H18N2O

Molecular Weight: 254.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1CCO[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21

Standard InChI:  InChI=1S/C16H18N2O/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12)11(10-17-13)9-14(16)18/h2-5,10,14,16-17H,1,6-9H2/t14-,16-/m1/s1

Standard InChI Key:  VXTHSCPHKMKXKB-GDBMZVCRSA-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: 254.33

Molecular Weight (Monoisotopic): 254.1419

AlogP: 2.65

#Rotatable Bonds: 2

Polar Surface Area: 28.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.08

CX LogP: 2.69

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: 0.36

References

1. Anderson PS, Baldwin JJ, McClure DE, Lundell GF, Jones JH, Randall WC, Martin GE, Williams M, Hirshfield JM, Clineschmidt BV, Lumma PK, Remy DC..  (1983)  Synthesis of (7R)-7H-indolo[3,4-gh][1,4]benzoxazines, a new class of D-heteroergolines with dopamine agonist activity.,  26  (3): [PMID:6298427] [10.1021/jm00357a010]

Source

Source(1):

• Scientific Literature