Reblastatin

ID: ALA4557781

PubChem CID: 155554476

Max Phase: Preclinical

Molecular Formula: C30H46N2O8

Molecular Weight: 562.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2cc1C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2

Standard InChI:  InChI=1S/C30H46N2O8/c1-17-11-20(4)27(34)26(38-6)14-18(2)12-21-15-22(16-23(33)28(21)39-7)32-29(35)19(3)9-8-10-24(37-5)25(13-17)40-30(31)36/h9,11,15-16,18,20,24-27,33-34H,8,10,12-14H2,1-7H3,(H2,31,36)(H,32,35)/b17-11+,19-9+/t18-,20-,24-,25-,26-,27+/m0/s1

Standard InChI Key:  JEUQLXDDLTYVHW-DMHCTVTRSA-N

Molfile:  

 
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 19 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557781

   ---

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: 562.70

Molecular Weight (Monoisotopic): 562.3254

AlogP: 4.48

#Rotatable Bonds: 4

Polar Surface Area: 149.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.77

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: 1.73

References

1. Zhang Z, Xue N, Bian C, Yan R, Jin L, Chen X, Yu X..  (2016)  C15-methoxyphenylated 18-deoxy-herbimycin A analogues, their in vitro anticancer activity and heat shock protein 90 binding affinity.,  26  (17): [PMID:27476419] [10.1016/j.bmcl.2016.07.040]

Source

Source(1):

• Scientific Literature