ID: ALA458077

Max Phase: Preclinical

Molecular Formula: C26H39NO7

Molecular Weight: 477.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C=C\C[C@@H]1[C@H](CC(=O)CCCCCCCCC(=O)O)O[C@]2(O)CC13C(=CC2=O)NC[C@@H]3O

Standard InChI:  InChI=1S/C26H39NO7/c1-2-3-8-12-19-20(14-18(28)11-9-6-4-5-7-10-13-24(31)32)34-26(33)17-25(19)21(15-22(26)29)27-16-23(25)30/h3,8,15,19-20,23,27,30,33H,2,4-7,9-14,16-17H2,1H3,(H,31,32)/b8-3-/t19-,20+,23+,25?,26-/m1/s1

Standard InChI Key:  SBRUOLULSOVEBY-KOOKXMNVSA-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: 477.60

Molecular Weight (Monoisotopic): 477.2727

AlogP: 3.02

#Rotatable Bonds: 14

Polar Surface Area: 133.16

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.02

CX Basic pKa:

CX LogP: 3.22

CX LogD: 0.86

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 1.61

References

1. Kai K, Takeuchi J, Kataoka T, Yokoyama M, Watanabe N..  (2008)  Structure and biological activity of novel FN analogs as flowering inducers.,  16  (23): [PMID:18952445] [10.1016/j.bmc.2008.10.014]

Source

Source(1):

• Scientific Literature