1-(2-oxo-3-((4-(pyridin-2-yl)-1H-pyrrol-2-yl)methylene)indolin-5-yl)urea

ID: ALA5177707

Chembl Id: CHEMBL5177707

PubChem CID: 168272175

Max Phase: Preclinical

Molecular Formula: C19H15N5O2

Molecular Weight: 345.36

Names and Identifiers

Canonical SMILES:  NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3ccccn3)c[nH]1)C(=O)N2

Standard InChI:  InChI=1S/C19H15N5O2/c20-19(26)23-12-4-5-17-14(8-12)15(18(25)24-17)9-13-7-11(10-22-13)16-3-1-2-6-21-16/h1-10,22H,(H,24,25)(H3,20,23,26)/b15-9-

Standard InChI Key:  SOPYUSFFCJNZJC-DHDCSXOGSA-N

Alternative Forms

1. Parent:

   

   ALA5177707

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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: 345.36

Molecular Weight (Monoisotopic): 345.1226

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.35

CX Basic pKa: 4.14

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.19

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature