1-((2R,4S,5S)-4-(2-(diethylamino)-3,4-dithioxocyclobut-1-enylamino)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4869993

Chembl Id: CHEMBL4869993

PubChem CID: 164621094

Max Phase: Preclinical

Molecular Formula: C18H24N4O4S2

Molecular Weight: 424.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1c(N[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)c(=S)c1=S

Standard InChI:  InChI=1S/C18H24N4O4S2/c1-4-21(5-2)14-13(15(27)16(14)28)19-10-6-12(26-11(10)8-23)22-7-9(3)17(24)20-18(22)25/h7,10-12,19,23H,4-6,8H2,1-3H3,(H,20,24,25)/t10-,11+,12+/m0/s1

Standard InChI Key:  QQWPJFYQQGPCCR-QJPTWQEYSA-N

Alternative Forms

1. Parent:

   

   ALA4869993

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.55

Molecular Weight (Monoisotopic): 424.1239

AlogP: 1.79

#Rotatable Bonds: 7

Polar Surface Area: 99.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: 0.00

References

1. Berney M, Doherty W, Jauslin WT, T Manoj M, Dürr EM, McGouran JF..  (2021)  Synthesis and evaluation of squaramide and thiosquaramide inhibitors of the DNA repair enzyme SNM1A.,  46  [PMID:34482229] [10.1016/j.bmc.2021.116369]

Source

Source(1):

• Scientific Literature