3-[1-[4-(3-methylindol-1-yl)butyl]triazol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

ID: ALA4761722

PubChem CID: 162659432

Max Phase: Preclinical

Molecular Formula: C29H36N6O

Molecular Weight: 484.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(CCCCn2cc(-c3cccc(C(=O)NCCCN4CCCC4)c3)nn2)c2ccccc12

Standard InChI:  InChI=1S/C29H36N6O/c1-23-21-34(28-13-3-2-12-26(23)28)18-6-7-19-35-22-27(31-32-35)24-10-8-11-25(20-24)29(36)30-14-9-17-33-15-4-5-16-33/h2-3,8,10-13,20-22H,4-7,9,14-19H2,1H3,(H,30,36)

Standard InChI Key:  DAHJAYUIGZRKJP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.6875   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3955   -4.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1093   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1065   -3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5301   -3.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8137   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3774   -3.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9214   -7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6288   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3368   -7.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4246   -7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3 18  1  0
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 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 29 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761722

   ---

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: 484.65

Molecular Weight (Monoisotopic): 484.2951

AlogP: 4.90

#Rotatable Bonds: 11

Polar Surface Area: 67.98

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.31

CX LogP: 4.83

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.81

References

1. Zhang B,Liao L,Wu F,Zhang F,Sun Z,Chen H,Luo C.  (2020)  Synthesis and structure-activity relationship studies of LLY-507 analogues as SMYD2 inhibitors.,  30  (22): [PMID:33011288] [10.1016/j.bmcl.2020.127598]

Source

Source(1):

• Scientific Literature