Tetracenomycin D

ID: ALA2289227

Chembl Id: CHEMBL2289227

Cas Number: 82277-61-0

PubChem CID: 443788

Max Phase: Preclinical

Molecular Formula: C19H12O6

Molecular Weight: 336.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O

Standard InChI:  InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3

Standard InChI Key:  RZKZJERAFMFNMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289227

   TETRACENOMYCIN D

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.30

Molecular Weight (Monoisotopic): 336.0634

AlogP: 2.75

#Rotatable Bonds: ┄

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.24

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: 1.53

References

1. Zhang YL, Li S, Jiang DH, Kong LC, Zhang PH, Xu JD..  (2013)  Antifungal activities of metabolites produced by a termite-associated Streptomyces canus BYB02.,  61  (7): [PMID:23360202] [10.1021/jf305210u]

2. Xing L, Chang Y, Zhang X, Hou X, Han Y, Shah M, Zhu T, Peng J, Zhang G, Che Q, Li D..  (2022)  Dimeric Tetracenomycin Derivatives from a Taklamakan Desert-Derived Streptomyces sp. HDN154193.,  85  (1.0): [PMID:34933562] [10.1021/acs.jnatprod.1c00735]

Source

Source(1):

• Scientific Literature