ID: ALA4852868

Max Phase: Preclinical

Molecular Formula: C56H75F15N14O17

Molecular Weight: 931.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N[C@H](CCCN)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C46H70N14O7.5C2HF3O2/c1-31(61)53-45(67)37(29-40(48)62)56-44(66)36(13-7-19-52-46(49)50)54-35(12-6-18-47)43(65)51-20-24-58-27-25-57(26-28-58)21-8-9-32-16-22-59(23-17-32)30-41(63)60-38-14-4-2-10-33(38)42(64)55-34-11-3-5-15-39(34)60;5*3-2(4,5)1(6)7/h2-5,10-11,14-15,32,35-37,54H,6-9,12-13,16-30,47H2,1H3,(H2,48,62)(H,51,65)(H,55,64)(H,56,66)(H4,49,50,52)(H,53,61,67);5*(H,6,7)/t35-,36+,37+;;;;;/m1...../s1

Standard InChI Key:  DFNBPGJCOZOPTQ-JKGMKDQCSA-N

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

Properties

Molecular Weight: 931.16

Molecular Weight (Monoisotopic): 930.5552

AlogP: -0.51

#Rotatable Bonds: 24

Polar Surface Area: 306.54

Molecular Species: BASE

HBA: 13

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 11.97

CX LogP: -2.97

CX LogD: -8.47

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -0.29

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