ID: ALA418607

Max Phase: Preclinical

Molecular Formula: C25H25F2N3O

Molecular Weight: 421.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc2c(CCCCN3C4CCCC3c3c([nH]c5cccc(F)c35)C4)noc2c1

Standard InChI:  InChI=1S/C25H25F2N3O/c26-15-10-11-17-19(29-31-23(17)13-15)7-1-2-12-30-16-5-3-9-22(30)25-21(14-16)28-20-8-4-6-18(27)24(20)25/h4,6,8,10-11,13,16,22,28H,1-3,5,7,9,12,14H2

Standard InChI Key:  RVCVITJTEQPETF-UHFFFAOYSA-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: 421.49

Molecular Weight (Monoisotopic): 421.1966

AlogP: 6.06

#Rotatable Bonds: 5

Polar Surface Area: 45.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 5.16

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.97

References

1. Mewshaw RE, Silverman LS, Mathew RM, Kaiser C, Sherrill RG, Cheng M, Tiffany CW, Karbon EW, Bailey MA, Borosky SA..  (1993)  Bridged gamma-carbolines and derivatives possessing selective and combined affinity for 5-HT2 and D2 receptors.,  36  (10): [PMID:8496917] [10.1021/jm00062a023]

Source

Source(1):

• Scientific Literature