ID: ALA1788170

Max Phase: Preclinical

Molecular Formula: C27H28N4O7S

Molecular Weight: 436.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C23H24N4O3S.C4H4O4/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(28)25-20)15-16-5-7-17(8-6-16)31(29,30)27-13-11-24-12-14-27;5-3(6)1-2-4(7)8/h2-10,24H,11-15H2,1H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  VDSWBMPOOFDNNK-BTJKTKAUSA-N

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

Properties

Molecular Weight: 436.54

Molecular Weight (Monoisotopic): 436.1569

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.16

CX LogP: 2.43

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.38

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