4-((4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-6-(2-(4-methylpiperazin-1-yl)ethylamino)-1,3,5-triazin-2-ylamino)methyl)-N-ethyl-N-m-tolylbenzamide

ID: ALA3622483

PubChem CID: 46849757

Max Phase: Preclinical

Molecular Formula: C38H49N9O3

Molecular Weight: 679.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1

Standard InChI:  InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)

Standard InChI Key:  CDVZHXHORLPPIL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3622483

   4-[[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

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: 679.87

Molecular Weight (Monoisotopic): 679.3958

AlogP: 4.70

#Rotatable Bonds: 13

Polar Surface Area: 111.22

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.28

CX LogP: 5.81

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -1.46

References

1. Ding Y, O'Keefe H, DeLorey JL, Israel DI, Messer JA, Chiu CH, Skinner SR, Matico RE, Murray-Thompson MF, Li F, Clark MA, Cuozzo JW, Arico-Muendel C, Morgan BA..  (2015)  Discovery of Potent and Selective Inhibitors for ADAMTS-4 through DNA-Encoded Library Technology (ELT).,  6  (8): [PMID:26288689] [10.1021/acsmedchemlett.5b00138]

Source

Source(1):

• Scientific Literature