Difficidin

ID: ALA4549198

PubChem CID: 155549292

Max Phase: Preclinical

Molecular Formula: C35H51O6P

Molecular Weight: 598.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C/C=C(\C)CCC1CCC/C=C\C=C(\C)C(OP(=O)(O)O)CCC/C=C\C=C/C=C/C=C/CC(C)C(=C)CC(=O)O1

Standard InChI:  InChI=1S/C35H51O6P/c1-6-21-29(2)26-27-33-24-19-16-15-18-23-31(4)34(41-42(37,38)39)25-20-14-12-10-8-7-9-11-13-17-22-30(3)32(5)28-35(36)40-33/h6-13,15,17-18,21,23,30,33-34H,1,5,14,16,19-20,22,24-28H2,2-4H3,(H2,37,38,39)/b8-7-,11-9+,12-10-,17-13+,18-15-,29-21+,31-23-

Standard InChI Key:  CXPJULPBBFNORM-FAUFFIBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549198

   ---

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: 598.76

Molecular Weight (Monoisotopic): 598.3423

AlogP: 9.34

#Rotatable Bonds: 6

Polar Surface Area: 93.06

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.88

CX Basic pKa: ┄

CX LogP: 8.72

CX LogD: 5.74

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 1.65

References

1. Kaspar F, Neubauer P, Gimpel M..  (2019)  Bioactive Secondary Metabolites from Bacillus subtilis: A Comprehensive Review.,  82  (7): [PMID:31287310] [10.1021/acs.jnatprod.9b00110]

Source

Source(1):

• Scientific Literature