Pyrroloformamide A

ID: ALA4638908

Cas Number: 21787-65-5

PubChem CID: 210870

Max Phase: Preclinical

Molecular Formula: C7H6N2O2S2

Molecular Weight: 214.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C=O)c1c2sscc-2[nH]c1=O

Standard InChI:  InChI=1S/C7H6N2O2S2/c1-9(3-10)5-6-4(2-12-13-6)8-7(5)11/h2-3H,1H3,(H,8,11)

Standard InChI Key:  BFQVDMXSAODADC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    8.4235   -4.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -6.0056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   -6.4906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -4.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -2.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529   -3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
  2 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4638908

   Formamide, N-(4,5-dihydro-5-oxo-1,2-dithiolo(4,3-b)pyrrol-6-yl)-N-methyl-

Molecule Features

Natural Product: Yes

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: 214.27

Molecular Weight (Monoisotopic): 213.9871

AlogP: 1.20

#Rotatable Bonds: 2

Polar Surface Area: 53.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: ┄

CX LogP: -0.58

CX LogD: -0.59

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.60

Np Likeness Score: 0.53

References

1. Zhou W, Liang H, Qin X, Cao D, Zhu X, Ju J, Shen B, Duan Y, Huang Y..  (2020)  The Isolation of Pyrroloformamide Congeners and Characterization of Their Biosynthetic Gene Cluster.,  83  (2): [PMID:32049520] [10.1021/acs.jnatprod.9b00321]

Source

Source(1):

• Scientific Literature