4-((1-(4-((3,4-dimethoxyphenyl)amino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)pyrrolidin-3-yl)carbamoyl)benzoic acid

ID: ALA4242405

Chembl Id: CHEMBL4242405

PubChem CID: 145985251

Max Phase: Preclinical

Molecular Formula: C27H29N5O5

Molecular Weight: 503.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nc3c2CCC3)cc1OC

Standard InChI:  InChI=1S/C27H29N5O5/c1-36-22-11-10-18(14-23(22)37-2)28-24-20-4-3-5-21(20)30-27(31-24)32-13-12-19(15-32)29-25(33)16-6-8-17(9-7-16)26(34)35/h6-11,14,19H,3-5,12-13,15H2,1-2H3,(H,29,33)(H,34,35)(H,28,30,31)

Standard InChI Key:  AQPWGHPLHYLGRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4242405

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Molecule Features

Natural Product: No

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: 503.56

Molecular Weight (Monoisotopic): 503.2169

AlogP: 3.43

#Rotatable Bonds: 8

Polar Surface Area: 125.91

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.74

CX Basic pKa: 6.40

CX LogP: 1.86

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.26

References

1. Li X, Huang Y, Cheng J, Zhang L, Mao F, Zhu J, Sheng C, Li J..  (2018)  Discovery of novel Syk/PDGFR-α/c-Kit inhibitors as multi-targeting drugs to treat rheumatoid arthritis.,  26  (15): [PMID:30078608] [10.1016/j.bmc.2018.06.029]

Source

Source(1):

• Scientific Literature