ID: ALA1744234

Max Phase: Preclinical

Molecular Formula: C28H30N4O7S

Molecular Weight: 450.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C24H26N4O3S.C4H4O4/c1-25-24-20-5-3-4-19-22(11-10-21(26-24)23(19)20)27(2)16-17-6-8-18(9-7-17)32(29,30)28-12-14-31-15-13-28;5-3(6)1-2-4(7)8/h3-11H,12-16H2,1-2H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  OCPPSWZDJXMCEH-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: 450.56

Molecular Weight (Monoisotopic): 450.1726

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 74.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 2.90

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.50

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