(1S)-10-methoxy-1,2,7,8,13,13b-hexahydro-[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-1-amine

ID: ALA111037

Chembl Id: CHEMBL111037

Max Phase: Preclinical

Molecular Formula: C15H19N3O2S

Molecular Weight: 305.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3c(c2c1)CCN1OCSC[C@@H](N)C31

Standard InChI:  InChI=1S/C15H19N3O2S/c1-19-9-2-3-13-11(6-9)10-4-5-18-15(14(10)17-13)12(16)7-21-8-20-18/h2-3,6,12,15,17H,4-5,7-8,16H2,1H3/t12-,15?/m1/s1

Standard InChI Key:  MPFANRNNAVICML-KEKZHRQWSA-N

Alternative Forms

1. Parent:

   

   ALA111037

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Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 305.40

Molecular Weight (Monoisotopic): 305.1198

AlogP: 2.04

#Rotatable Bonds: 1

Polar Surface Area: 63.51

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 1.02

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: 0.89

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature