N-(4-((8,9-dimethoxy-11H-benzo[e]pyrimido[5,4-b][1,4]diazepin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ID: ALA4207657

PubChem CID: 145976699

Max Phase: Preclinical

Molecular Formula: C30H25FN6O5

Molecular Weight: 568.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N=C2

Standard InChI:  InChI=1S/C30H25FN6O5/c1-40-23-13-17-15-32-25-26(37-22(17)14-24(23)41-2)33-16-34-27(25)42-21-9-7-20(8-10-21)36-29(39)30(11-12-30)28(38)35-19-5-3-18(31)4-6-19/h3-10,13-16H,11-12H2,1-2H3,(H,35,38)(H,36,39)(H,33,34,37)

Standard InChI Key:  XOGZPGBQSIUGJT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4207657

   ---

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: 568.57

Molecular Weight (Monoisotopic): 568.1870

AlogP: 5.59

#Rotatable Bonds: 8

Polar Surface Area: 136.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.25

CX Basic pKa: 3.01

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.60

References

1. Huang D, Huang L, Zhang Q, Li J..  (2017)  Synthesis and biological evaluation of novel 6,11-dihydro-5H-benzo[e]pyrimido- [5,4-b][1,4]diazepine derivatives as potential c-Met inhibitors.,  140  [PMID:28938137] [10.1016/j.ejmech.2017.08.060]

Source

Source(1):

• Scientific Literature