1-(8-methoxy-2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)-3-(10H-phenothiazin-10-yl)propan-2-ol

ID: ALA5283768

Max Phase: Preclinical

Molecular Formula: C28H29N3O2S

Molecular Weight: 471.63

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c1c(n2CC(O)CN2c3ccccc3Sc3ccccc32)CCN(C)C1

Standard InChI:  InChI=1S/C28H29N3O2S/c1-29-14-13-24-22(18-29)21-15-20(33-2)11-12-23(21)30(24)16-19(32)17-31-25-7-3-5-9-27(25)34-28-10-6-4-8-26(28)31/h3-12,15,19,32H,13-14,16-18H2,1-2H3

Standard InChI Key:  OAUGZOJLSYFOGA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283768

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.63

Molecular Weight (Monoisotopic): 471.1980

AlogP: 5.30

#Rotatable Bonds: 5

Polar Surface Area: 40.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 4.86

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.75

References

1. Dai J, Dan W, Zhang Y, Wang J..  (2018)  Recent developments on synthesis and biological activities of γ-carboline.,  157  [PMID:30103193] [10.1016/j.ejmech.2018.08.015]

Source

Source(1):

• Scientific Literature