ID: ALA5289500

Max Phase: Preclinical

Molecular Formula: C59H46ClN11OS

Molecular Weight: 956.15

Representations

Canonical SMILES:  Cl.N=C(N)Nc1ccc(Sc2ccc(NC(=N)NC(=O)Nc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1

Standard InChI:  InChI=1S/C59H45N11OS.ClH/c60-57(61)63-40-20-24-43(25-21-40)72-44-26-22-41(23-27-44)64-58(62)70-59(71)65-42-18-16-39(17-19-42)56-51-34-32-49(68-51)54(37-12-6-2-7-13-37)47-30-28-45(66-47)53(36-10-4-1-5-11-36)46-29-31-48(67-46)55(38-14-8-3-9-15-38)50-33-35-52(56)69-50;/h1-35,66,69H,(H4,60,61,63)(H4,62,64,65,70,71);1H/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;

Standard InChI Key:  SAXWGDDDWHXXKR-YUTFXDKVSA-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: 956.15

Molecular Weight (Monoisotopic): 955.3529

AlogP: 13.95

#Rotatable Bonds: 9

Polar Surface Area: 196.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 10.70

CX Basic pKa: 8.23

CX LogP: 13.20

CX LogD: 12.32

Aromatic Rings: 9

Heavy Atoms: 72

QED Weighted: 0.05

Np Likeness Score: -0.27

References

1. Stipaničev N, Raabe K, Rozas I..  (2022)  Aiming to improve binding of porphyrin diphenyl guanidinium conjugates to guanine-quadruplexes: When size matters.,  75  [PMID:36031019] [10.1016/j.bmcl.2022.128954]

Source

Source(1):

• Scientific Literature