tert-Butyl((2S)-1-((2-methoxy-5-((5,6,7-trimethoxy-4-oxochroman-3-yl)methyl)phenyl)amino)-1-oxo-3-(4-(4-oxo-4-((3-(4-(4-((1-(13-oxo-17-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-3,6,9-trioxa-12-azaheptadecyl)-1H-1,2,3-triazol-4-yl)methoxy)benzoyl)phenoxy)propyl)amino)butoxy)phenyl)propan-2-yl)carbamate

ID: ALA4559003

PubChem CID: 155557419

Max Phase: Preclinical

Molecular Formula: C75H95N9O19S

Molecular Weight: 1458.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1NC(=O)[C@H](Cc1ccc(OCCCC(=O)NCCCOc2ccc(C(=O)c3ccc(OCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)nn4)cc3)cc2)cc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C75H95N9O19S/c1-75(2,3)103-74(91)80-58(72(89)78-57-42-49(17-28-60(57)92-4)40-52-45-102-61-43-62(93-5)70(94-6)71(95-7)66(61)69(52)88)41-48-15-22-54(23-16-48)99-32-10-14-65(86)76-29-11-33-100-55-24-18-50(19-25-55)68(87)51-20-26-56(27-21-51)101-46-53-44-84(83-82-53)31-35-97-37-39-98-38-36-96-34-30-77-64(85)13-9-8-12-63-67-59(47-104-63)79-73(90)81-67/h15-28,42-44,52,58-59,63,67H,8-14,29-41,45-47H2,1-7H3,(H,76,86)(H,77,85)(H,78,89)(H,80,91)(H2,79,81,90)/t52?,58-,59-,63-,67-/m0/s1

Standard InChI Key:  RWTLHADKCUBLTO-DKGAOUFQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4559003

   ---

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

Calculated Properties

Molecular Weight: 1458.70

Molecular Weight (Monoisotopic): 1457.6465

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