ID: ALA4287522

Max Phase: Preclinical

Molecular Formula: C38H44N4O8

Molecular Weight: 684.79

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([N+](=O)[O-])o1)C(C)C

Standard InChI:  InChI=1S/C38H44N4O8/c1-24(2)35(41-37(45)32-18-19-34(50-32)42(47)48)38(46)39-29(20-27-14-7-5-8-15-27)22-31(43)30(21-28-16-9-6-10-17-28)40-33(44)23-49-36-25(3)12-11-13-26(36)4/h5-19,24,29-31,35,43H,20-23H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t29-,30-,31-,35-/m0/s1

Standard InChI Key:  LKGRMMJUDLBIAI-DDWAFBAVSA-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: 684.79

Molecular Weight (Monoisotopic): 684.3159

AlogP: 4.84

#Rotatable Bonds: 17

Polar Surface Area: 173.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.35

CX Basic pKa:

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: -0.49

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