ID: ALA4871153

Max Phase: Preclinical

Molecular Formula: C54H74F12N12O14

Molecular Weight: 887.14

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)NC1CCN(CCCCC2CCN(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/C46H70N12O6.4C2HF3O2/c1-31(42(61)55-38(15-7-9-23-47)45(64)52-32(2)59)51-44(63)37(16-11-24-50-46(48)49)53-34-21-28-56(29-22-34)25-10-8-12-33-19-26-57(27-20-33)30-41(60)58-39-17-5-3-13-35(39)43(62)54-36-14-4-6-18-40(36)58;4*3-2(4,5)1(6)7/h3-6,13-14,17-18,31,33-34,37-38,53H,7-12,15-16,19-30,47H2,1-2H3,(H,51,63)(H,54,62)(H,55,61)(H4,48,49,50)(H,52,59,64);4*(H,6,7)/t31-,37-,38-;;;;/m0..../s1

Standard InChI Key:  UZRFNJPYRIBTTC-YBRRKNFDSA-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: 887.14

Molecular Weight (Monoisotopic): 886.5541

AlogP: 2.27

#Rotatable Bonds: 22

Polar Surface Area: 260.21

Molecular Species: BASE

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 12.00

CX LogP: -0.51

CX LogD: -7.03

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.30

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