2,2-diphenyl-5-(4-(pyridin-3-ylmethyleneamino)piperazin-1-yl)pentanenitrile

ID: ALA4554790

Cas Number: 218136-59-5

PubChem CID: 9845201

Product Number: S276482, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H29N5

Molecular Weight: 423.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C27H29N5/c28-23-27(25-10-3-1-4-11-25,26-12-5-2-6-13-26)14-8-16-31-17-19-32(20-18-31)30-22-24-9-7-15-29-21-24/h1-7,9-13,15,21-22H,8,14,16-20H2/b30-22+

Standard InChI Key:  QFYKXKMYVYOUNJ-JBASAIQMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554790

   SC-26196

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: 423.56

Molecular Weight (Monoisotopic): 423.2423

AlogP: 4.32

#Rotatable Bonds: 8

Polar Surface Area: 55.52

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 4.07

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.16

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature