5-[2-(4-indol-1-ylbutylcarbamoyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4758985

PubChem CID: 162657967

Max Phase: Preclinical

Molecular Formula: C32H37N5O2

Molecular Weight: 523.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCn2ccc3ccccc32)c1

Standard InChI:  InChI=1S/C32H37N5O2/c38-31(34-16-9-19-36-17-7-8-18-36)27-22-26(23-33-24-27)28-11-2-3-12-29(28)32(39)35-15-5-6-20-37-21-14-25-10-1-4-13-30(25)37/h1-4,10-14,21-24H,5-9,15-20H2,(H,34,38)(H,35,39)

Standard InChI Key:  RNRRURXYRHFLCA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758985

   ---

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: 523.68

Molecular Weight (Monoisotopic): 523.2947

AlogP: 5.13

#Rotatable Bonds: 12

Polar Surface Area: 79.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.97

CX Basic pKa: 9.28

CX LogP: 3.74

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.40

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