ID: ALA4292459

Max Phase: Preclinical

Molecular Formula: C39H52N4O5

Molecular Weight: 656.87

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)C1CCCCN1)C(C)C

Standard InChI:  InChI=1S/C39H52N4O5/c1-26(2)36(43-38(46)32-20-11-12-21-40-32)39(47)41-31(22-29-16-7-5-8-17-29)24-34(44)33(23-30-18-9-6-10-19-30)42-35(45)25-48-37-27(3)14-13-15-28(37)4/h5-10,13-19,26,31-34,36,40,44H,11-12,20-25H2,1-4H3,(H,41,47)(H,42,45)(H,43,46)/t31-,32?,33-,34-,36-/m0/s1

Standard InChI Key:  AQLHPGFAGBOKTN-TYQBRKJKSA-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: 656.87

Molecular Weight (Monoisotopic): 656.3938

AlogP: 4.17

#Rotatable Bonds: 16

Polar Surface Area: 128.79

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa: 8.57

CX LogP: 5.26

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.01

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