ID: ALA5170475

Max Phase: Preclinical

Molecular Formula: C41H56N8O15

Molecular Weight: 900.94

Representations

Canonical SMILES:  CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O

Standard InChI:  InChI=1S/C41H56N8O15/c1-45(2)9-5-11-48-36(57)21-7-8-22-28-27(21)23(38(48)59)15-24(29(28)39(60)49(37(22)58)12-6-10-46(3)4)42-16-20-17-47(44-43-20)13-14-61-40-34(56)32(54)35(26(19-51)63-40)64-41-33(55)31(53)30(52)25(18-50)62-41/h7-8,15,17,25-26,30-35,40-42,50-56H,5-6,9-14,16,18-19H2,1-4H3/t25-,26-,30-,31+,32-,33-,34-,35-,40-,41-/m1/s1

Standard InChI Key:  PVCUZDPHOKRSOQ-PUXLSWPPSA-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: 900.94

Molecular Weight (Monoisotopic): 900.3865

AlogP: -3.22

#Rotatable Bonds: 19

Polar Surface Area: 302.51

Molecular Species: BASE

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: 9.60

CX LogP: -3.25

CX LogD: -7.03

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.11

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