N-(2-Phenoxyphenyl)-4-(3-guanidinopropoxy)benzamide trifluoroacetate

ID: ALA4759180

PubChem CID: 162658597

Max Phase: Preclinical

Molecular Formula: C25H25F3N4O5

Molecular Weight: 404.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(N)=NCCCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H24N4O3.C2HF3O2/c24-23(25)26-15-6-16-29-18-13-11-17(12-14-18)22(28)27-20-9-4-5-10-21(20)30-19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-5,7-14H,6,15-16H2,(H,27,28)(H4,24,25,26);(H,6,7)

Standard InChI Key:  YWJXVNMIVDKXDQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.2387  -15.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505  -16.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387  -15.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7045  -11.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9969  -12.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2925  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5906  -13.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845  -13.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783  -13.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727  -13.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8 22  1  0
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 24 25  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END

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: 404.47

Molecular Weight (Monoisotopic): 404.1848

AlogP: 3.77

#Rotatable Bonds: 9

Polar Surface Area: 111.96

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.45

CX LogP: 3.28

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.72

References

1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ.  (2020)  The neuronal calcium ion channel activity of constrained analogues of MONIRO-1.,  28  (18): [PMID:32828422] [10.1016/j.bmc.2020.115655]

Source

Source(1):

• Scientific Literature