ID: ALA4635185

Max Phase: Preclinical

Molecular Formula: C39H69N11O8S

Molecular Weight: 852.12

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](CS)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/C39H69N11O8S/c1-22(2)18-27(45-32(52)15-14-24-10-6-5-7-11-24)35(55)48-28(19-23(3)4)36(56)49-29(21-59)38(58)50-17-9-13-30(50)37(57)46-25(12-8-16-44-39(42)43)34(54)47-26(33(41)53)20-31(40)51/h22-30,59H,5-21H2,1-4H3,(H2,40,51)(H2,41,53)(H,45,52)(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,42,43,44)/t25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  FBEAYFPJAQLYQG-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: 852.12

Molecular Weight (Monoisotopic): 851.5051

AlogP: -0.59

#Rotatable Bonds: 25

Polar Surface Area: 313.89

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.95

CX Basic pKa: 11.57

CX LogP: -0.53

CX LogD: -2.83

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.02

Np Likeness Score: -0.10

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