(R)-N-(2,3-Dimethoxy-11,12,13,14,14a,15-hexahydro-9Hdibenzo[f,h]pyrido[1,2-b]isoquinolin-6-yl)methanesulfonamide

ID: ALA3623795

Chembl Id: CHEMBL3623795

PubChem CID: 122192786

Max Phase: Preclinical

Molecular Formula: C24H28N2O4S

Molecular Weight: 440.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCC[C@@H]1C3

Standard InChI:  InChI=1S/C24H28N2O4S/c1-29-23-12-20-18-10-15(25-31(3,27)28)7-8-17(18)22-14-26-9-5-4-6-16(26)11-19(22)21(20)13-24(23)30-2/h7-8,10,12-13,16,25H,4-6,9,11,14H2,1-3H3/t16-/m1/s1

Standard InChI Key:  PQRKJBDDRMUNBV-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA3623795

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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

Calculated Properties

Molecular Weight: 440.57

Molecular Weight (Monoisotopic): 440.1770

AlogP: 4.29

#Rotatable Bonds: 4

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 8.08

CX LogP: 2.77

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.17

References

1. Kwon Y, Song J, Lee H, Kim EY, Lee K, Lee SK, Kim S..  (2015)  Design, Synthesis, and Biological Activity of Sulfonamide Analogues of Antofine and Cryptopleurine as Potent and Orally Active Antitumor Agents.,  58  (19): [PMID:26393416] [10.1021/acs.jmedchem.5b00764]

Source

Source(1):

• Scientific Literature