ID: ALA4850553

Max Phase: Preclinical

Molecular Formula: C55H75F12N13O15

Molecular Weight: 930.17

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)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/C47H71N13O7.4C2HF3O2/c1-32(43(64)56-38(14-7-8-21-48)46(67)54-33(2)61)53-45(66)37(15-10-22-52-47(49)50)51-23-26-57-27-29-59(30-28-57)41(62)18-9-11-34-19-24-58(25-20-34)31-42(63)60-39-16-5-3-12-35(39)44(65)55-36-13-4-6-17-40(36)60;4*3-2(4,5)1(6)7/h3-6,12-13,16-17,32,34,37-38,51H,7-11,14-15,18-31,48H2,1-2H3,(H,53,66)(H,55,65)(H,56,64)(H4,49,50,52)(H,54,61,67);4*(H,6,7)/t32-,37-,38-;;;;/m0..../s1

Standard InChI Key:  FOYLSLPDWIFBSQ-WLYMSNLHSA-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: 930.17

Molecular Weight (Monoisotopic): 929.5599

AlogP: 0.95

#Rotatable Bonds: 23

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: -1.64

CX LogD: -6.59

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -0.40

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