ID: ALA5174664

Max Phase: Preclinical

Molecular Formula: C35H46N8O9S

Molecular Weight: 754.87

Representations

Canonical SMILES:  CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCS[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O

Standard InChI:  InChI=1S/C35H46N8O9S/c1-39(2)9-5-11-42-31(48)20-7-8-21-26-25(20)22(33(42)50)15-23(27(26)34(51)43(32(21)49)12-6-10-40(3)4)36-16-19-17-41(38-37-19)13-14-53-35-30(47)29(46)28(45)24(18-44)52-35/h7-8,15,17,24,28-30,35-36,44-47H,5-6,9-14,16,18H2,1-4H3/t24-,28+,29+,30-,35+/m1/s1

Standard InChI Key:  NOENQMCPDOEVEF-ZRKNCBEFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 754.87

Molecular Weight (Monoisotopic): 754.3108

AlogP: -0.33

#Rotatable Bonds: 16

Polar Surface Area: 214.13

Molecular Species: BASE

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 9.60

CX LogP: -1.03

CX LogD: -4.81

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: -0.40

References

1. Belmonte-Reche E, Benassi A, Peñalver P, Cucchiarini A, Guédin A, Mergny JL, Rosu F, Gabelica V, Freccero M, Doria F, Morales JC..  (2022)  Thiosugar naphthalene diimide conjugates: G-quadruplex ligands with antiparasitic and anticancer activity.,  232  [PMID:35168151] [10.1016/j.ejmech.2022.114183]

Source

Source(1):

• Scientific Literature