ID: ALA4637099

Max Phase: Preclinical

Molecular Formula: C40H71N11O9

Molecular Weight: 850.08

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](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@H](C)O

Standard InChI:  InChI=1S/C40H71N11O9/c1-22(2)19-28(46-32(54)16-15-25-11-7-6-8-12-25)36(57)49-29(20-23(3)4)37(58)50-33(24(5)52)39(60)51-18-10-14-30(51)38(59)47-26(13-9-17-45-40(43)44)35(56)48-27(34(42)55)21-31(41)53/h22-30,33,52H,6-21H2,1-5H3,(H2,41,53)(H2,42,55)(H,46,54)(H,47,59)(H,48,56)(H,49,57)(H,50,58)(H4,43,44,45)/t24-,26-,27-,28-,29-,30-,33-/m0/s1

Standard InChI Key:  PVQWTFSDNRRWDA-RQTUDWLNSA-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: 850.08

Molecular Weight (Monoisotopic): 849.5436

AlogP: -1.14

#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: 12.20

CX LogP: -2.44

CX LogD: -4.12

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.02

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