ID: ALA5204394

Max Phase: Preclinical

Molecular Formula: C52H58N6O4

Molecular Weight: 831.07

Representations

Canonical SMILES:  O=c1c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCN6CCCCC6)c(=O)c6cc7c(CCN8CCCCC8)cc8cc(c(=O)n1CCN1CCCCC1)c2c3c8c7c4c56

Standard InChI:  InChI=1S/C52H58N6O4/c59-49-36-14-13-35-45-41(56-22-11-4-12-23-56)32-40-44-39(51(61)58(52(40)62)28-26-55-20-9-3-10-21-55)31-37-33(15-24-53-16-5-1-6-17-53)29-34-30-38(43(36)46(35)42(34)47(37)48(44)45)50(60)57(49)27-25-54-18-7-2-8-19-54/h13-14,29-32H,1-12,15-28H2

Standard InChI Key:  VRQVIIJBMWLLKQ-UHFFFAOYSA-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: 831.07

Molecular Weight (Monoisotopic): 830.4520

AlogP: 7.54

#Rotatable Bonds: 10

Polar Surface Area: 91.10

Molecular Species: BASE

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 7.27

CX LogD: 3.42

Aromatic Rings: 8

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: -0.18

References

1. Chaudhuri R, Bhattacharya S, Dash J, Bhattacharya S..  (2021)  Recent Update on Targeting c-MYC G-Quadruplexes by Small Molecules for Anticancer Therapeutics.,  64  (1.0): [PMID:33355454] [10.1021/acs.jmedchem.0c01145]

Source

Source(1):

• Scientific Literature