ID: ALA4095482

Max Phase: Preclinical

Molecular Formula: C45H57N13O7S

Molecular Weight: 924.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)O

Standard InChI:  InChI=1S/C45H57N13O7S/c46-44(47)50-17-5-14-33(42(63)58-19-7-16-37(58)41(62)56-34(43(64)65)15-6-18-51-45(48)49)55-40(61)36(22-27-25-53-32-13-4-2-11-30(27)32)57-39(60)35(54-38(59)23-28-9-8-20-66-28)21-26-24-52-31-12-3-1-10-29(26)31/h1-4,8-13,20,24-25,33-37,52-53H,5-7,14-19,21-23H2,(H,54,59)(H,55,61)(H,56,62)(H,57,60)(H,64,65)(H4,46,47,50)(H4,48,49,51)/t33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  ICWYXHFAPCIAQH-LTLCPEALSA-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: 924.10

Molecular Weight (Monoisotopic): 923.4225

AlogP: 1.28

#Rotatable Bonds: 23

Polar Surface Area: 329.39

Molecular Species: ZWITTERION

HBA: 9

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: 11.69

CX LogP: -1.39

CX LogD: -3.25

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: -0.38

References

1. Takayama K, Mori K, Tanaka A, Nomura E, Sohma Y, Mori M, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2017)  Discovery of a Human Neuromedin U Receptor 1-Selective Hexapeptide Agonist with Enhanced Serum Stability.,  60  (12): [PMID:28548497] [10.1021/acs.jmedchem.7b00694]

Source

Source(1):

• Scientific Literature