ID: ALA4862098

Max Phase: Preclinical

Molecular Formula: C56H75F15N14O17

Molecular Weight: 931.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(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(42(64)56-37(12-7-8-19-47)45(67)53-32(2)61)52-44(66)36(13-9-20-51-46(48)49)50-21-25-58-28-26-57(27-29-58)24-18-40(62)54-33-16-22-59(23-17-33)30-41(63)60-38-14-5-3-10-34(38)43(65)55-35-11-4-6-15-39(35)60;5*3-2(4,5)1(6)7/h3-6,10-11,14-15,31,33,36-37,50H,7-9,12-13,16-30,47H2,1-2H3,(H,52,66)(H,54,62)(H,55,65)(H,56,64)(H4,48,49,51)(H,53,61,67);5*(H,6,7)/t31-,36-,37-;;;;;/m0...../s1

Standard InChI Key:  VQCZOBZKBAZEJU-OUOHYALTSA-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: -0.49

#Rotatable Bonds: 23

Polar Surface Area: 292.55

Molecular Species: BASE

HBA: 13

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 11.99

CX LogP: -3.24

CX LogD: -8.50

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -0.56

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