ID: ALA4641457

Max Phase: Preclinical

Molecular Formula: C39H69N11O9

Molecular Weight: 836.05

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](CO)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/C39H69N11O9/c1-22(2)18-27(45-32(53)15-14-24-10-6-5-7-11-24)35(56)48-28(19-23(3)4)36(57)49-29(21-51)38(59)50-17-9-13-30(50)37(58)46-25(12-8-16-44-39(42)43)34(55)47-26(33(41)54)20-31(40)52/h22-30,51H,5-21H2,1-4H3,(H2,40,52)(H2,41,54)(H,45,53)(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H4,42,43,44)/t25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  OGDBADAYLBBJJX-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: 836.05

Molecular Weight (Monoisotopic): 835.5280

AlogP: -1.53

#Rotatable Bonds: 25

Polar Surface Area: 334.12

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa: 12.18

CX LogP: -2.86

CX LogD: -4.54

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: -0.03

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