ID: ALA2069621

Max Phase: Preclinical

Molecular Formula: C38H38N10O2

Molecular Weight: 666.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCCC1)Nc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(NC(=O)CN7CCCC7)cc6)nn5)cc4c3)nn2)cc1

Standard InChI:  InChI=1S/C38H38N10O2/c49-37(25-45-17-1-2-18-45)39-31-9-13-33(14-10-31)47-23-35(41-43-47)28-7-5-27-6-8-29(22-30(27)21-28)36-24-48(44-42-36)34-15-11-32(12-16-34)40-38(50)26-46-19-3-4-20-46/h5-16,21-24H,1-4,17-20,25-26H2,(H,39,49)(H,40,50)

Standard InChI Key:  YEWJKHPMDVIGCJ-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: 666.79

Molecular Weight (Monoisotopic): 666.3179

AlogP: 5.40

#Rotatable Bonds: 10

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:

CX Basic pKa: 7.75

CX LogP: 5.51

CX LogD: 4.86

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.20

Np Likeness Score: -1.14

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