N-(2,4-dichlorophenyl)-8-((4-(3-(dimethylamino)propyl)-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)octanamide

ID: ALA4878834

Chembl Id: CHEMBL4878834

PubChem CID: 164626248

Max Phase: Preclinical

Molecular Formula: C31H39Cl2N7O2S

Molecular Weight: 644.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C31H39Cl2N7O2S/c1-38(2)17-11-18-40-28(21-27-23-12-8-9-13-24(23)30(42)39(3)37-27)35-36-31(40)43-19-10-6-4-5-7-14-29(41)34-26-16-15-22(32)20-25(26)33/h8-9,12-13,15-16,20H,4-7,10-11,14,17-19,21H2,1-3H3,(H,34,41)

Standard InChI Key:  KSCYGLQJYYKMIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4878834

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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: 644.67

Molecular Weight (Monoisotopic): 643.2263

AlogP: 6.45

#Rotatable Bonds: 16

Polar Surface Area: 97.94

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 9.66

CX LogP: 6.13

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -1.93

References

1. Smadja J, Quéméner A, Maillasson M, Sicard B, Leray A, Arzel L, Lebreton J, Mortier E, Dubreuil D, Mathé-Allainmat M..  (2021)  Rational modification, synthesis and biological evaluation of N-substituted phthalazinone derivatives designed to target interleukine-15 protein.,  39  [PMID:33932805] [10.1016/j.bmc.2021.116161]

Source

Source(1):

• Scientific Literature