ID: ALA3120705

Max Phase: Preclinical

Molecular Formula: C53H72N4O3

Molecular Weight: 813.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C

Standard InChI:  InChI=1S/C53H72N4O3/c1-12-39-35(8)43-28-45-37(10)41(23-24-50(59)60-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(56-45)42-27-49(58)51-38(11)46(57-53(42)51)30-48-40(13-2)36(9)44(55-48)29-47(39)54-43/h12,25,28-33,37,41,54,57H,1,13-24,26-27H2,2-11H3/b34-25+,43-28-,44-29-,45-28-,46-30-,47-29-,48-30-,52-42-/t32-,33-,37+,41+/m1/s1

Standard InChI Key:  WBNITDSKOQLWIO-OHWKSFCASA-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: 813.18

Molecular Weight (Monoisotopic): 812.5604

AlogP: 14.25

#Rotatable Bonds: 19

Polar Surface Area: 100.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.30

CX Basic pKa: 5.06

CX LogP: 14.85

CX LogD: 14.85

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: 1.40

References

1. Kurihara H, Kagawa Y, Konno R, Kim SM, Takahashi K..  (2014)  Lipoxygenase inhibitors derived from marine macroalgae.,  24  (5): [PMID:24495846] [10.1016/j.bmcl.2014.01.046]

Source

Source(1):

• Scientific Literature