ID: ALA5195378

Max Phase: Preclinical

Molecular Formula: C41H56N8O14S

Molecular Weight: 917.01

Representations

Canonical SMILES:  CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCS[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/C41H56N8O14S/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)13-14-64-41-34(56)32(54)35(26(19-51)62-41)63-40-33(55)31(53)30(52)25(18-50)61-40/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:  ZOKUHTSFAUVBCD-NGYFVYJNSA-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: 917.01

Molecular Weight (Monoisotopic): 916.3637

AlogP: -2.50

#Rotatable Bonds: 19

Polar Surface Area: 293.28

Molecular Species: BASE

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.06

CX Basic pKa: 9.60

CX LogP: -2.80

CX LogD: -6.58

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: 0.04

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