(S)-N-(1-(9-(2-hydroxyethyl)-6-(4-(4-methylpiperazin-1-yl)phenylamino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide

ID: ALA3608431

PubChem CID: 118073699

Max Phase: Preclinical

Molecular Formula: C25H33N9O2

Molecular Weight: 491.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1

Standard InChI:  InChI=1S/C25H33N9O2/c1-3-21(36)27-19-8-9-33(16-19)25-29-23(22-24(30-25)34(14-15-35)17-26-22)28-18-4-6-20(7-5-18)32-12-10-31(2)11-13-32/h3-7,17,19,35H,1,8-16H2,2H3,(H,27,36)(H,28,29,30)/t19-/m0/s1

Standard InChI Key:  WEUCCQODBSFSNN-IBGZPJMESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3608431

   N-[(3S)-1-[9-(2-hydroxyethyl)-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide

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: 491.60

Molecular Weight (Monoisotopic): 491.2757

AlogP: 1.19

#Rotatable Bonds: 8

Polar Surface Area: 114.68

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.97

CX LogP: 1.74

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.36

References

1. Abdel-Magid AF..  (2015)  Inhibitors of the Epidermal Growth Factor Receptor (EGFR) May Provide Effective Treatment for Lung Adenocarcinoma.,  6  (7): [PMID:26191356] [10.1021/acsmedchemlett.5b00231]

Source

Source(1):

• Scientific Literature