ID: ALA4281386

Max Phase: Preclinical

Molecular Formula: C39H45ClN4O5

Molecular Weight: 685.27

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)c1ccnc(Cl)c1)C(C)C

Standard InChI:  InChI=1S/C39H45ClN4O5/c1-25(2)36(44-38(47)30-18-19-41-34(40)22-30)39(48)42-31(20-28-14-7-5-8-15-28)23-33(45)32(21-29-16-9-6-10-17-29)43-35(46)24-49-37-26(3)12-11-13-27(37)4/h5-19,22,25,31-33,36,45H,20-21,23-24H2,1-4H3,(H,42,48)(H,43,46)(H,44,47)/t31-,32-,33-,36-/m0/s1

Standard InChI Key:  QLRLEFSEXVHDBG-RKNDVXSYSA-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: 685.27

Molecular Weight (Monoisotopic): 684.3078

AlogP: 5.39

#Rotatable Bonds: 16

Polar Surface Area: 129.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.34

CX Basic pKa: 0.50

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: -0.41

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