ID: ALA2069618

Max Phase: Preclinical

Molecular Formula: C40H42N10O2

Molecular Weight: 694.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCCCC1)Nc1cccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cccc(NC(=O)CN7CCCCC7)c6)nn5)cc4c3)nn2)c1

Standard InChI:  InChI=1S/C40H42N10O2/c51-39(27-47-17-3-1-4-18-47)41-33-9-7-11-35(23-33)49-25-37(43-45-49)30-15-13-29-14-16-31(22-32(29)21-30)38-26-50(46-44-38)36-12-8-10-34(24-36)42-40(52)28-48-19-5-2-6-20-48/h7-16,21-26H,1-6,17-20,27-28H2,(H,41,51)(H,42,52)

Standard InChI Key:  MTKRJYRPSLSHBS-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: 694.84

Molecular Weight (Monoisotopic): 694.3492

AlogP: 6.18

#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: 12.98

CX Basic pKa: 7.74

CX LogP: 6.40

CX LogD: 5.76

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: -1.17

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