Carbamic acid(8S,9S,12S,13R,14S,16S,17S)-22-hydroxy-8,13,14-trimethoxy-17-(4-methoxy-phenyl)-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl ester

ID: ALA4528258

PubChem CID: 155545469

Max Phase: Preclinical

Molecular Formula: C36H50N2O8

Molecular Weight: 638.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]2C)cc1

Standard InChI:  InChI=1S/C36H50N2O8/c1-21-11-9-14-29(43-6)34(46-36(37)41)24(4)19-23(3)33(45-8)30(44-7)20-22(2)31(25-15-17-26(42-5)18-16-25)27-12-10-13-28(32(27)39)38-35(21)40/h10-13,15-19,22-23,29-31,33-34,39H,9,14,20H2,1-8H3,(H2,37,41)(H,38,40)/b21-11+,24-19+/t22-,23-,29-,30-,31-,33+,34-/m0/s1

Standard InChI Key:  UTJNTRFFXLUTGA-KLSPPNSWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528258

   ---

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: 638.80

Molecular Weight (Monoisotopic): 638.3567

AlogP: 6.33

#Rotatable Bonds: 6

Polar Surface Area: 138.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.04

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 6.00

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: 1.62

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