ID: ALA4285585

Max Phase: Preclinical

Molecular Formula: C42H51N3O5

Molecular Weight: 677.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)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/C42H51N3O5/c1-27(2)39(45-41(48)34-21-28(3)20-29(4)22-34)42(49)43-35(23-32-16-9-7-10-17-32)25-37(46)36(24-33-18-11-8-12-19-33)44-38(47)26-50-40-30(5)14-13-15-31(40)6/h7-22,27,35-37,39,46H,23-26H2,1-6H3,(H,43,49)(H,44,47)(H,45,48)/t35-,36-,37-,39-/m0/s1

Standard InChI Key:  GQFOOXZMGHBBTO-JEZWYNFKSA-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: 677.89

Molecular Weight (Monoisotopic): 677.3829

AlogP: 5.96

#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: 13.52

CX Basic pKa:

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.25

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