(S)-N-acetyl-6-amino-2-((S)-2-((S)-5-guanidino-2-(propylamino)pentanamido)propanamido)hexanamide bis(2,2,2-trifluoroacetate)

ID: ALA4846035

PubChem CID: 164609372

Max Phase: Preclinical

Molecular Formula: C24H42F6N8O8

Molecular Weight: 456.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H40N8O4.2C2HF3O2/c1-4-11-24-15(9-7-12-25-20(22)23)18(31)26-13(2)17(30)28-16(8-5-6-10-21)19(32)27-14(3)29;2*3-2(4,5)1(6)7/h13,15-16,24H,4-12,21H2,1-3H3,(H,26,31)(H,28,30)(H4,22,23,25)(H,27,29,32);2*(H,6,7)/t13-,15-,16-;;/m0../s1

Standard InChI Key:  SXYVUURURSXESJ-BWFNINCJSA-N

Molfile:  

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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: 456.59

Molecular Weight (Monoisotopic): 456.3173

AlogP: -1.60

#Rotatable Bonds: 16

Polar Surface Area: 204.32

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: 12.05

CX LogP: -3.01

CX LogD: -8.48

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.08

Np Likeness Score: 0.13

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M..  (2021)  Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity.,  213  [PMID:33571911] [10.1016/j.ejmech.2021.113159]

Source

Source(1):

• Scientific Literature