ID: ALA2069707

Max Phase: Preclinical

Molecular Formula: C40H46N10O2

Molecular Weight: 698.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCC(=O)Nc1cccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cccc(NC(=O)CCN(CC)CC)c6)nn5)cc4c3)nn2)c1

Standard InChI:  InChI=1S/C40H46N10O2/c1-5-47(6-2)21-19-39(51)41-33-11-9-13-35(25-33)49-27-37(43-45-49)30-17-15-29-16-18-31(24-32(29)23-30)38-28-50(46-44-38)36-14-10-12-34(26-36)42-40(52)20-22-48(7-3)8-4/h9-18,23-28H,5-8,19-22H2,1-4H3,(H,41,51)(H,42,52)

Standard InChI Key:  MPCUHUMCEBROCB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 698.88

Molecular Weight (Monoisotopic): 698.3805

AlogP: 6.68

#Rotatable Bonds: 16

Polar Surface Area: 126.10

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.59

CX Basic pKa: 10.00

CX LogP: 6.60

CX LogD: 2.04

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -1.10

References

1. Lombardo CM, Welsh SJ, Strauss SJ, Dale AG, Todd AK, Nanjunda R, Wilson WD, Neidle S..  (2012)  A novel series of G-quadruplex ligands with selectivity for HIF-expressing osteosarcoma and renal cancer cell lines.,  22  (18): [PMID:22889802] [10.1016/j.bmcl.2012.07.009]

Source

Source(1):

• Scientific Literature