ID: ALA4453201

Max Phase: Preclinical

Molecular Formula: C59H73N7O16S

Molecular Weight: 1168.33

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCC(=O)NCCCOc1ccc(C(=O)c2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)cc1

Standard InChI:  InChI=1S/C59H73N7O16S/c1-72-46-19-10-38(30-41-34-81-48-32-49(73-2)57(74-3)58(75-4)53(48)56(41)70)31-47(46)82-36-52(68)60-20-7-23-79-43-15-11-39(12-16-43)55(69)40-13-17-44(18-14-40)80-35-42-33-66(65-64-42)22-25-77-27-29-78-28-26-76-24-21-61-51(67)9-6-5-8-50-54-45(37-83-50)62-59(71)63-54/h10-19,31-33,41,45,50,54H,5-9,20-30,34-37H2,1-4H3,(H,60,68)(H,61,67)(H2,62,63,71)/t41?,45-,50-,54-/m0/s1

Standard InChI Key:  ZTJOCDUDIVQZDR-DVNQVLBESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1168.33

Molecular Weight (Monoisotopic): 1167.4835

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lee B, Sun W, Lee H, Basavarajappa H, Sulaiman RS, Sishtla K, Fei X, Corson TW, Seo SY..  (2016)  Design, synthesis and biological evaluation of photoaffinity probes of antiangiogenic homoisoflavonoids.,  26  (17): [PMID:27481561] [10.1016/j.bmcl.2016.07.043]

Source

Source(1):

• Scientific Literature