2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-9-methyl-5H-benzo[d]pyrimido[4,5-f][1,3]diazepin-6(7H)-one

Names and Identifiers

Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2

Standard InChI: InChI=1S/C24H27N7O2/c1-15-4-6-17-19(12-15)27-24(32)28-20-14-25-23(29-22(17)20)26-18-7-5-16(13-21(18)33-3)31-10-8-30(2)9-11-31/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,29)(H2,27,28,32)

Standard InChI Key: KNHMRRFNHCTVGR-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   25.9712   -1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9701   -2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6781   -2.9743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6763   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3880   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3850   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0300   -1.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8378   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1992   -2.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8470   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0419   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8034   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3691   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1764   -4.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4111   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3427   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2621   -2.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2614   -3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533   -4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5523   -5.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2602   -5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9706   -5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9681   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8463   -3.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2606   -6.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5505   -6.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5490   -7.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2551   -7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9644   -7.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9676   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2524   -8.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7381   -4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5 11  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 14 33  1  0
M  END

Alternative Forms

Parent:

ALA4761486
---

Associated Targets(Human)

TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)

Discover Target: TNK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

BaF3 (4657 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 445.53	Molecular Weight (Monoisotopic): 445.2226	AlogP: 3.91	#Rotatable Bonds: 4
Polar Surface Area: 94.65	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.72	CX Basic pKa: 7.84	CX LogP: 3.68	CX LogD: 3.11
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.56	Np Likeness Score: -1.26

References

1. Li Z,Powell CE,Groendyke BJ,Gero TW,Feru F,Feutrill J,Chen B,Li B,Szabo H,Gray NS,Scott DA. (2020) Discovery of a series of benzopyrimidodiazepinone TNK2 inhibitors via scaffold morphing., 30 (19): [PMID:32739400] [10.1016/j.bmcl.2020.127456]

Source

Source(1):

Scientific Literature