(1,5-Dimethyl-2-methylimino-1,2-dihydro-benzo[cd]indol-6-yl)-[4-(4-methoxy-benzenesulfonyl)-benzyl]-methyl-amine

ID: ALA161404

Chembl Id: CHEMBL161404

PubChem CID: 136055827

Max Phase: Preclinical

Molecular Formula: C28H27N3O3S

Molecular Weight: 485.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c3c(C)ccc1c23

Standard InChI:  InChI=1S/C28H27N3O3S/c1-18-5-14-23-27-24(30-28(23)29-2)15-16-25(26(18)27)31(3)17-19-6-10-21(11-7-19)35(32,33)22-12-8-20(34-4)9-13-22/h5-16H,17H2,1-4H3,(H,29,30)

Standard InChI Key:  KRTFQFKWHRZAPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA161404

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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: 485.61

Molecular Weight (Monoisotopic): 485.1773

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 71.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 5.38

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.85

References

1. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL..  (1992)  Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase.,  35  (4): [PMID:1542093] [10.1021/jm00082a006]

Source

Source(1):

• Scientific Literature