2-(4,5-dibromo-1-methyl-1H-pyrrole-2-carbonyl)-N-o-tolylhydrazinecarbothioamide

ID: ALA5267231

Chembl Id: CHEMBL5267231

Max Phase: Preclinical

Molecular Formula: C14H14Br2N4OS

Molecular Weight: 446.17

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=S)NNC(=O)c1cc(Br)c(Br)n1C

Standard InChI:  InChI=1S/C14H14Br2N4OS/c1-8-5-3-4-6-10(8)17-14(22)19-18-13(21)11-7-9(15)12(16)20(11)2/h3-7H,1-2H3,(H,18,21)(H2,17,19,22)

Standard InChI Key:  IHYTUOAMGPSVMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267231

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.17

Molecular Weight (Monoisotopic): 443.9255

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 58.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.87

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.76

References

1. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R..  (2023)  A concise review on marine bromopyrrole alkaloids as anticancer agents.,  80  [PMID:36496202] [10.1016/j.bmcl.2022.129102]

Source

Source(1):

• Scientific Literature