ID: ALA4169569

Max Phase: Preclinical

Molecular Formula: C30H35N7O3S4

Molecular Weight: 669.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(=O)[nH]c(CSC(=S)N(CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3ccc(C#N)cc3)nc2s1

Standard InChI:  InChI=1S/C30H35N7O3S4/c1-18-13-21-27(39)34-24(35-28(21)44-18)17-43-30(41)37(15-20-9-7-19(14-31)8-10-20)12-4-11-32-25(38)6-3-2-5-23-26-22(16-42-23)33-29(40)36-26/h7-10,13,22-23,26H,2-6,11-12,15-17H2,1H3,(H,32,38)(H2,33,36,40)(H,34,35,39)/t22-,23-,26-/m0/s1

Standard InChI Key:  JVMLXPPSZQKHFT-FXSPECFOSA-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: 669.92

Molecular Weight (Monoisotopic): 669.1684

AlogP: 4.42

#Rotatable Bonds: 13

Polar Surface Area: 143.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.39

CX Basic pKa: 2.83

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -1.64

References

1. Yang CR, Peng B, Cao SL, Ren TT, Jiang W, Wang FC, Li YS, Wang G, Li Z, Xu S, Liao J, Wang H, Li J, Xu X..  (2018)  Synthesis, cytotoxic evaluation and target identification of thieno[2,3-d]pyrimidine derivatives with a dithiocarbamate side chain at C2 position.,  154  [PMID:29843103] [10.1016/j.ejmech.2018.05.028]

Source

Source(1):

• Scientific Literature