ID: ALA4861655

Max Phase: Preclinical

Molecular Formula: C54H73F12N13O15

Molecular Weight: 916.14

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)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

Standard InChI:  InChI=1S/C46H69N13O7.4C2HF3O2/c1-31(42(63)55-45(66)37(13-8-20-47)53-32(2)60)52-44(65)36(14-9-21-51-46(48)49)50-22-25-56-26-28-58(29-27-56)40(61)17-7-10-33-18-23-57(24-19-33)30-41(62)59-38-15-5-3-11-34(38)43(64)54-35-12-4-6-16-39(35)59;4*3-2(4,5)1(6)7/h3-6,11-12,15-16,31,33,36-37,50H,7-10,13-14,17-30,47H2,1-2H3,(H,52,65)(H,53,60)(H,54,64)(H4,48,49,51)(H,55,63,66);4*(H,6,7)/t31-,36-,37-;;;;/m0..../s1

Standard InChI Key:  UGFPTTBQYABSSY-SMRBFFJJSA-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: 11.38

CX Basic pKa: 11.98

CX LogP: -2.19

CX LogD: -6.58

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.38

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