ID: ALA4869865

Max Phase: Preclinical

Molecular Formula: C52H69F12N13O15

Molecular Weight: 888.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(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

Standard InChI:  InChI=1S/C44H65N13O7.4C2HF3O2/c1-29(40(61)53-43(64)35(11-7-17-45)51-30(2)58)50-42(63)34(12-8-18-49-44(46)47)48-19-22-54-23-25-56(26-24-54)38(59)27-31-15-20-55(21-16-31)28-39(60)57-36-13-5-3-9-32(36)41(62)52-33-10-4-6-14-37(33)57;4*3-2(4,5)1(6)7/h3-6,9-10,13-14,29,31,34-35,48H,7-8,11-12,15-28,45H2,1-2H3,(H,50,63)(H,51,58)(H,52,62)(H4,46,47,49)(H,53,61,64);4*(H,6,7)/t29-,34-,35-;;;;/m0..../s1

Standard InChI Key:  RPRUFSOEDUIPNK-DCZAANBCSA-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: 888.09

Molecular Weight (Monoisotopic): 887.5130

AlogP: -0.22

#Rotatable Bonds: 20

Polar Surface Area: 280.52

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 11.98

CX LogP: -3.08

CX LogD: -7.35

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.46

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