ID: ALA4289039

Max Phase: Preclinical

Molecular Formula: C38H48N4O6

Molecular Weight: 656.82

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)C1CCC(=O)N1)C(C)C

Standard InChI:  InChI=1S/C38H48N4O6/c1-24(2)35(42-37(46)30-18-19-33(44)40-30)38(47)39-29(20-27-14-7-5-8-15-27)22-32(43)31(21-28-16-9-6-10-17-28)41-34(45)23-48-36-25(3)12-11-13-26(36)4/h5-17,24,29-32,35,43H,18-23H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)(H,42,46)/t29-,30?,31-,32-,35-/m0/s1

Standard InChI Key:  MIXLPSJBAQZBDT-QLVRCQPBSA-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: 656.82

Molecular Weight (Monoisotopic): 656.3574

AlogP: 3.31

#Rotatable Bonds: 16

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.31

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.04

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