ID: ALA4287125

Max Phase: Preclinical

Molecular Formula: C42H45F6N3O5

Molecular Weight: 785.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C

Standard InChI:  InChI=1S/C42H45F6N3O5/c1-25(2)37(51-39(54)30-20-31(41(43,44)45)22-32(21-30)42(46,47)48)40(55)49-33(18-28-14-7-5-8-15-28)23-35(52)34(19-29-16-9-6-10-17-29)50-36(53)24-56-38-26(3)12-11-13-27(38)4/h5-17,20-22,25,33-35,37,52H,18-19,23-24H2,1-4H3,(H,49,55)(H,50,53)(H,51,54)/t33-,34-,35-,37-/m0/s1

Standard InChI Key:  OGXSZVBVQHONIQ-SZHYKVQFSA-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: 785.83

Molecular Weight (Monoisotopic): 785.3263

AlogP: 7.38

#Rotatable Bonds: 16

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.26

CX Basic pKa:

CX LogP: 8.30

CX LogD: 8.30

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: -0.35

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