ID: ALA4649852

Max Phase: Preclinical

Molecular Formula: C40H70N12O9

Molecular Weight: 863.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C40H70N12O9/c1-22(2)18-27(47-33(55)15-14-24-10-6-5-7-11-24)36(58)50-28(19-23(3)4)37(59)51-29(21-32(42)54)39(61)52-17-9-13-30(52)38(60)48-25(12-8-16-46-40(44)45)35(57)49-26(34(43)56)20-31(41)53/h22-30H,5-21H2,1-4H3,(H2,41,53)(H2,42,54)(H2,43,56)(H,47,55)(H,48,60)(H,49,57)(H,50,58)(H,51,59)(H4,44,45,46)/t25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  DPZDIZDCZBZZIX-WPMUBMLPSA-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: 863.07

Molecular Weight (Monoisotopic): 862.5389

AlogP: -1.65

#Rotatable Bonds: 26

Polar Surface Area: 356.98

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 12.02

CX LogP: -3.28

CX LogD: -4.94

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: -0.09

References

1. Takayama K, Mori K, Tanaka A, Sasaki Y, Sohma Y, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Miyazato M, Minamino N, Kangawa K, Hayashi Y..  (2020)  A chemically stable peptide agonist to neuromedin U receptor type 2.,  28  (10): [PMID:32247748] [10.1016/j.bmc.2020.115454]

Source

Source(1):

• Scientific Literature