5,N*2*,N*6*-Trimethyl-N*6*-[4-(morpholine-4-sulfonyl)-benzyl]-benzo[cd]indole-2,6-diamine

ID: ALA9671

Chembl Id: CHEMBL9671

PubChem CID: 135958359

Max Phase: Preclinical

Molecular Formula: C25H28N4O3S

Molecular Weight: 464.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23

Standard InChI:  InChI=1S/C25H28N4O3S/c1-17-4-9-20-24-21(27-25(20)26-2)10-11-22(23(17)24)28(3)16-18-5-7-19(8-6-18)33(30,31)29-12-14-32-15-13-29/h4-11H,12-16H2,1-3H3,(H,26,27)

Standard InChI Key:  FJBICWCRPINASV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA9671

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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: 464.59

Molecular Weight (Monoisotopic): 464.1882

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 74.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 3.42

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.43

References

1. Greer J, Erickson JW, Baldwin JJ, Varney MD..  (1994)  Application of the three-dimensional structures of protein target molecules in structure-based drug design.,  37  (8): [PMID:8164249] [10.1021/jm00034a001]

2. 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