(R)-2-(3-(tert-Butylamino)-2-methyl-1,1-dioxido-2H-benzo[e]-[1,2,4]thiadiazin-5-yl)-6-methyl-5,6-dihydropyrrolo[3,4-b]pyrrol-4(1H)-one

ID: ALA4546373

Chembl Id: CHEMBL4546373

PubChem CID: 155552144

Max Phase: Preclinical

Molecular Formula: C19H23N5O3S

Molecular Weight: 401.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1NC(=O)c2cc(-c3cccc4c3N=C(NC(C)(C)C)N(C)S4(=O)=O)[nH]c21

Standard InChI:  InChI=1S/C19H23N5O3S/c1-10-15-12(17(25)20-10)9-13(21-15)11-7-6-8-14-16(11)22-18(23-19(2,3)4)24(5)28(14,26)27/h6-10,21H,1-5H3,(H,20,25)(H,22,23)/t10-/m1/s1

Standard InChI Key:  UIPGRKAAMDJZHQ-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA4546373

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.49

Molecular Weight (Monoisotopic): 401.1522

AlogP: 2.50

#Rotatable Bonds: 1

Polar Surface Area: 106.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.92

CX Basic pKa: 2.05

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.50

References

1. Pettus LH, Andrews KL, Booker SK, Chen J, Cee VJ, Chavez F, Chen Y, Eastwood H, Guerrero N, Herberich B, Hickman D, Lanman BA, Laszlo J, Lee MR, Lipford JR, Mattson B, Mohr C, Nguyen Y, Norman MH, Powers D, Reed AB, Rex K, Sastri C, Tamayo N, Wang P, Winston JT, Wu B, Wu T, Wurz RP, Xu Y, Zhou Y, Tasker AS, Wang HL..  (2016)  Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.,  59  (13): [PMID:27285051] [10.1021/acs.jmedchem.6b00610]

Source

Source(1):

• Scientific Literature