ID: ALA2069708

Max Phase: Preclinical

Molecular Formula: C38H42N10O2

Molecular Weight: 670.82

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C38H42N10O2/c1-5-45(6-2)25-37(49)39-31-11-9-13-33(21-31)47-23-35(41-43-47)28-17-15-27-16-18-29(20-30(27)19-28)36-24-48(44-42-36)34-14-10-12-32(22-34)40-38(50)26-46(7-3)8-4/h9-24H,5-8,25-26H2,1-4H3,(H,39,49)(H,40,50)

Standard InChI Key:  WXTDHADVBWQHLW-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: 670.82

Molecular Weight (Monoisotopic): 670.3492

AlogP: 5.90

#Rotatable Bonds: 14

Polar Surface Area: 126.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.98

CX Basic pKa: 8.01

CX LogP: 6.12

CX LogD: 5.16

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -1.15

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