Carbamic acid(8S,9S,12S,13R,14S,16S,17S)-13,22-dihydroxy-8,14-dimethoxy-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: ALA4555972

PubChem CID: 155556818

Max Phase: Preclinical

Molecular Formula: C35H48N2O8

Molecular Weight: 624.78

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](O)[C@@H](OC)C[C@@H]2C)cc1

Standard InChI:  InChI=1S/C35H48N2O8/c1-20-10-8-13-28(43-6)33(45-35(36)41)23(4)18-22(3)31(38)29(44-7)19-21(2)30(24-14-16-25(42-5)17-15-24)26-11-9-12-27(32(26)39)37-34(20)40/h9-12,14-18,21-22,28-31,33,38-39H,8,13,19H2,1-7H3,(H2,36,41)(H,37,40)/b20-10+,23-18+/t21-,22-,28-,29-,30-,31+,33-/m0/s1

Standard InChI Key:  KMDLWIUZTCBENC-XQQSRJNLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555972

   ---

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: 624.78

Molecular Weight (Monoisotopic): 624.3411

AlogP: 5.67

#Rotatable Bonds: 5

Polar Surface Area: 149.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.04

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.35

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: 1.65

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