ID: ALA4875268

Max Phase: Preclinical

Molecular Formula: C52H72F9N13O13

Molecular Weight: 916.14

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(C(=O)CCC2CCN(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

Standard InChI:  InChI=1S/C46H69N13O7.3C2HF3O2/c1-31(42(63)55-37(12-7-8-20-47)45(66)53-32(2)60)52-44(65)36(13-9-21-51-46(48)49)50-22-25-56-26-28-58(29-27-56)40(61)17-16-33-18-23-57(24-19-33)30-41(62)59-38-14-5-3-10-34(38)43(64)54-35-11-4-6-15-39(35)59;3*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,52,65)(H,54,64)(H,55,63)(H4,48,49,51)(H,53,60,66);3*(H,6,7)/t31-,36-,37-;;;/m0.../s1

Standard InChI Key:  MCPADUVGRBRSEA-DPGNPUJRSA-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: 916.14

Molecular Weight (Monoisotopic): 915.5443

AlogP: 0.56

#Rotatable Bonds: 22

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: 11.56

CX Basic pKa: 11.99

CX LogP: -2.08

CX LogD: -7.05

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.04

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