ID: ALA2147278

Max Phase: Preclinical

Molecular Formula: C25H43N3O5

Molecular Weight: 465.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)N1CC(=O)CC1=O

Standard InChI:  InChI=1S/C25H43N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(30)26-16-17-27-23(32)25(2,3)24(33)28-19-20(29)18-22(28)31/h4-19H2,1-3H3,(H,26,30)(H,27,32)

Standard InChI Key:  SLGVJCRNDCGTBU-UHFFFAOYSA-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: 465.64

Molecular Weight (Monoisotopic): 465.3203

AlogP: 3.27

#Rotatable Bonds: 17

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.99

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.11

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.22

References

1. Chang TT, More SV, Lu IH, Hsu JC, Chen TJ, Jen YC, Lu CK, Li WS..  (2011)  Isomalyngamide A, A-1 and their analogs suppress cancer cell migration in vitro.,  46  (9): [PMID:21676505] [10.1016/j.ejmech.2011.05.049]

2. More SV, Chang TT, Chiao YP, Jao SC, Lu CK, Li WS..  (2013)  Glycosylation enhances the anti-migratory activities of isomalyngamide A analogs.,  64  [PMID:23644200] [10.1016/j.ejmech.2013.03.044]

Source

Source(1):

• Scientific Literature