ID: ALA4281148

Max Phase: Preclinical

Molecular Formula: C41H48ClN3O5

Molecular Weight: 698.30

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)Cc1ccc(Cl)cc1)C(C)C

Standard InChI:  InChI=1S/C41H48ClN3O5/c1-27(2)39(45-37(47)24-32-18-20-33(42)21-19-32)41(49)43-34(22-30-14-7-5-8-15-30)25-36(46)35(23-31-16-9-6-10-17-31)44-38(48)26-50-40-28(3)12-11-13-29(40)4/h5-21,27,34-36,39,46H,22-26H2,1-4H3,(H,43,49)(H,44,48)(H,45,47)/t34-,35-,36-,39-/m0/s1

Standard InChI Key:  UKLYRAVXKJKJLJ-FWIWLVIWSA-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: 698.30

Molecular Weight (Monoisotopic): 697.3282

AlogP: 5.93

#Rotatable Bonds: 17

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: 12.46

CX Basic pKa:

CX LogP: 7.12

CX LogD: 7.12

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.27

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