dl-Isoindolmycin

ID: ALA3247565

Chembl Id: CHEMBL3247565

PubChem CID: 136502444

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=NC(=O)[C@@H]([C@H](C)c2c[nH]c3ccccc23)O1

Standard InChI:  InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12-/m1/s1

Standard InChI Key:  GNTVWGDQPXCYBV-PRHODGIISA-N

Alternative Forms

1. Parent:

   

   ALA3247565

   ---

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: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.41

CX Basic pKa:

CX LogP: 1.83

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: 0.33

References

1. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND..  (1978)  Thiazolinone analogues of indolmycin with antiviral and antibacterial activity.,  21  (1): [PMID:619151] [10.1021/jm00199a015]

Source

Source(1):

• Scientific Literature