1-((2R,4S,5S)-4-hydroxy-5-((2-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-ylamino)-3,4-dithioxocyclobut-1-enylamino)methyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4851371

Chembl Id: CHEMBL4851371

PubChem CID: 164615009

Max Phase: Preclinical

Molecular Formula: C24H28N6O8S2

Molecular Weight: 592.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@H](CNc3c(N[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)c(=S)c3=S)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C24H28N6O8S2/c1-9-6-29(23(35)27-21(9)33)15-3-11(14(8-31)38-15)26-18-17(19(39)20(18)40)25-5-13-12(32)4-16(37-13)30-7-10(2)22(34)28-24(30)36/h6-7,11-16,25-26,31-32H,3-5,8H2,1-2H3,(H,27,33,35)(H,28,34,36)/t11-,12-,13-,14+,15+,16+/m0/s1

Standard InChI Key:  KQCTZKYTTPHHOV-YZXKGSGOSA-N

Alternative Forms

1. Parent:

   

   ALA4851371

   ---

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: 592.66

Molecular Weight (Monoisotopic): 592.1410

AlogP: -0.14

#Rotatable Bonds: 8

Polar Surface Area: 192.70

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.66

CX Basic pKa: ┄

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 0.35

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