ID: ALA4279200

Max Phase: Preclinical

Molecular Formula: C40H48N4O5

Molecular Weight: 664.85

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)Cc1cccnc1)C(C)C

Standard InChI:  InChI=1S/C40H48N4O5/c1-27(2)38(44-36(46)23-32-19-12-20-41-25-32)40(48)42-33(21-30-15-7-5-8-16-30)24-35(45)34(22-31-17-9-6-10-18-31)43-37(47)26-49-39-28(3)13-11-14-29(39)4/h5-20,25,27,33-35,38,45H,21-24,26H2,1-4H3,(H,42,48)(H,43,47)(H,44,46)/t33-,34-,35-,38-/m0/s1

Standard InChI Key:  BMKJAILUZQEMIG-RNHIQORTSA-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: 664.85

Molecular Weight (Monoisotopic): 664.3625

AlogP: 4.67

#Rotatable Bonds: 17

Polar Surface Area: 129.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa: 4.87

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.28

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