ID: ALA4276882

Max Phase: Preclinical

Molecular Formula: C41H48ClN3O6

Molecular Weight: 714.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)c1

Standard InChI:  InChI=1S/C41H48ClN3O6/c1-26(2)38(45-40(48)31-21-32(42)23-34(22-31)50-5)41(49)43-33(19-29-15-8-6-9-16-29)24-36(46)35(20-30-17-10-7-11-18-30)44-37(47)25-51-39-27(3)13-12-14-28(39)4/h6-18,21-23,26,33,35-36,38,46H,19-20,24-25H2,1-5H3,(H,43,49)(H,44,47)(H,45,48)/t33-,35-,36-,38-/m0/s1

Standard InChI Key:  UIIGQLSNMVSCKN-WLVMASMISA-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: 714.30

Molecular Weight (Monoisotopic): 713.3232

AlogP: 6.00

#Rotatable Bonds: 17

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.44

CX Basic pKa:

CX LogP: 6.99

CX LogD: 6.99

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.37

References

1. Matralis AN, Xanthopoulos D, Huot G, Lopes-Paciencia S, Cole C, de Vries H, Ferbeyre G, Tsantrizos YS..  (2018)  Molecular tools that block maturation of the nuclear lamin A and decelerate cancer cell migration.,  26  (20): [PMID:30309670] [10.1016/j.bmc.2018.10.001]

Source

Source(1):

• Scientific Literature