ID: ALA3425596

Max Phase: Preclinical

Molecular Formula: C41H61N11O7

Molecular Weight: 820.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C41H61N11O7/c1-26(2)24-31(48-34(53)20-19-27-12-5-3-6-13-27)35(54)51-32(25-28-14-7-4-8-15-28)36(55)49-29(16-9-21-46-40(42)43)38(57)52-23-11-18-33(52)37(56)50-30(39(58)59)17-10-22-47-41(44)45/h3-8,12-15,26,29-33H,9-11,16-25H2,1-2H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,42,43,46)(H4,44,45,47)/t29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  OKEFDOVVTKIHAZ-ZTTXAYQISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 820.01

Molecular Weight (Monoisotopic): 819.4755

AlogP: 0.45

#Rotatable Bonds: 24

Polar Surface Area: 297.81

Molecular Species: ZWITTERION

HBA: 8

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: 11.75

CX LogP: -1.43

CX LogD: -3.32

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.08

References

1. Takayama K, Mori K, Sohma Y, Taketa K, Taguchi A, Yakushiji F, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2015)  Discovery of potent hexapeptide agonists to human neuromedin u receptor 1 and identification of their serum metabolites.,  6  (3): [PMID:25815150] [10.1021/ml500494j]

Source

Source(1):

• Scientific Literature