Herbimycin K

ID: ALA4636793

PubChem CID: 156011856

Max Phase: Preclinical

Molecular Formula: C29H40N2O8

Molecular Weight: 544.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)N2

Standard InChI:  InChI=1S/C29H40N2O8/c1-15-11-19-26-20(14-21(32)27(19)37-7)31-28(33)16(2)9-8-10-22(35-5)24(39-29(30)34)17(3)13-18(4)25(38-26)23(12-15)36-6/h8-10,13-15,18,22-25,32H,11-12H2,1-7H3,(H2,30,34)(H,31,33)/b10-8-,16-9-,17-13+/t15-,18+,22+,23+,24+,25-/m1/s1

Standard InChI Key:  DACCJZDTYKYKSL-BUDIMTRBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4636793

   ---

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: 544.65

Molecular Weight (Monoisotopic): 544.2785

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 138.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.21

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.48

Np Likeness Score: 2.36

References

1. Nong XH, Tu ZC, Qi SH..  (2020)  Ansamycin derivatives from the marine-derived Streptomyces sp. SCSGAA 0027 and their cytotoxic and antiviral activities.,  30  (11): [PMID:32273216] [10.1016/j.bmcl.2020.127168]

Source

Source(1):

• Scientific Literature