(S)-N-acetyl-6-amino-2-((S)-4-guanidino-2-(propylamino)butanamido)hexanamide bis(2,2,2-trifluoroacetate)

ID: ALA4852133

PubChem CID: 164616775

Max Phase: Preclinical

Molecular Formula: C20H35F6N7O7

Molecular Weight: 371.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN[C@@H](CCNC(=N)N)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/C16H33N7O3.2C2HF3O2/c1-3-9-20-12(7-10-21-16(18)19)14(25)23-13(6-4-5-8-17)15(26)22-11(2)24;2*3-2(4,5)1(6)7/h12-13,20H,3-10,17H2,1-2H3,(H,23,25)(H4,18,19,21)(H,22,24,26);2*(H,6,7)/t12-,13-;;/m0../s1

Standard InChI Key:  CXZJZTUWHZBXFL-NJHZPMQHSA-N

Molfile:  

     RDKit          2D

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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: 371.49

Molecular Weight (Monoisotopic): 371.2645

AlogP: -1.50

#Rotatable Bonds: 13

Polar Surface Area: 175.22

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: 12.14

CX LogP: -2.97

CX LogD: -7.82

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.12

Np Likeness Score: 0.22

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