ID: ALA4294344

Max Phase: Preclinical

Molecular Formula: C40H46N6O5

Molecular Weight: 690.85

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)c1ccc2[nH]nnc2c1)C(C)C

Standard InChI:  InChI=1S/C40H46N6O5/c1-25(2)37(43-39(49)30-18-19-32-33(22-30)45-46-44-32)40(50)41-31(20-28-14-7-5-8-15-28)23-35(47)34(21-29-16-9-6-10-17-29)42-36(48)24-51-38-26(3)12-11-13-27(38)4/h5-19,22,25,31,34-35,37,47H,20-21,23-24H2,1-4H3,(H,41,50)(H,42,48)(H,43,49)(H,44,45,46)/t31-,34-,35-,37-/m0/s1

Standard InChI Key:  REZHWFJPXZERRB-ZJPUNSCJSA-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: 690.85

Molecular Weight (Monoisotopic): 690.3530

AlogP: 4.61

#Rotatable Bonds: 16

Polar Surface Area: 158.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: 5.87

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -0.53

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