ID: ALA475965

Max Phase: Preclinical

Molecular Formula: C29H30N6O3

Molecular Weight: 510.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1

Standard InChI:  InChI=1S/C29H30N6O3/c1-20-24(19-35-28(36)16-25(18-32-35)34-14-12-30-13-15-34)4-3-5-26(20)33-29(37)22-8-6-21(7-9-22)23-10-11-27(38-2)31-17-23/h3-11,16-18,30H,12-15,19H2,1-2H3,(H,33,37)

Standard InChI Key:  IFWGJAXMPXZADJ-UHFFFAOYSA-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: 510.60

Molecular Weight (Monoisotopic): 510.2379

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 101.38

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.93

CX LogP: 3.26

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.68

References

1. Wroblowski B, Wigglesworth MJ, Szekeres PG, Smith GD, Rahman SS, Nicholson NH, Muir AI, Hall A, Heer JP, Garland SL, Coates WJ..  (2009)  The discovery of a selective, small molecule agonist for the MAS-related gene X1 receptor.,  52  (3): [PMID:19146417] [10.1021/jm800962k]

2. Hin N, Alt J, Zimmermann SC, Delahanty G, Ferraris DV, Rojas C, Li F, Liu Q, Dong X, Slusher BS, Tsukamoto T..  (2014)  Peptidomimetics of Arg-Phe-NH2 as small molecule agonists of Mas-related gene C (MrgC) receptors.,  22  (21): [PMID:25288495] [10.1016/j.bmc.2014.09.025]

Source

Source(1):

• Scientific Literature