ID: ALA4281829

Max Phase: Preclinical

Molecular Formula: C30H35N2O7P

Molecular Weight: 566.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C30H35N2O7P/c1-22(29(34)38-2)31-28(33)26(18-23-12-6-3-7-13-23)21-40(36,37)27(19-24-14-8-4-9-15-24)32-30(35)39-20-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21H2,1-2H3,(H,31,33)(H,32,35)(H,36,37)/t22-,26?,27+/m0/s1

Standard InChI Key:  PVJNGEURBCGOMN-GSFSFIAGSA-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: 566.59

Molecular Weight (Monoisotopic): 566.2182

AlogP: 4.29

#Rotatable Bonds: 13

Polar Surface Area: 131.03

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.54

CX Basic pKa:

CX LogP: 4.10

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.09

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