ID: ALA4210169

Max Phase: Preclinical

Molecular Formula: C28H35FN6O2

Molecular Weight: 506.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC[C@@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1

Standard InChI:  InChI=1S/C28H35FN6O2/c1-17(16-37-2)30-27-34-25-13-6-19(18-4-3-5-20(29)14-18)15-24(25)26(35-27)31-21-7-9-22(10-8-21)32-28(36)33-23-11-12-23/h3-6,13-15,17,21-23H,7-12,16H2,1-2H3,(H2,32,33,36)(H2,30,31,34,35)/t17-,21-,22+/m1/s1

Standard InChI Key:  PDTXPBSHIMAMRU-YHYVQYDKSA-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: 506.63

Molecular Weight (Monoisotopic): 506.2806

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 100.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.56

CX LogP: 4.28

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.20

References

1. Iwaki T, Tanaka T, Miyazaki K, Suzuki Y, Okamura Y, Yamaki A, Iwanami M, Morozumi N, Furuya M, Oyama Y..  (2017)  Discovery and in vivo effects of novel human natriuretic peptide receptor A (NPR-A) agonists with improved activity for rat NPR-A.,  25  (24): [PMID:29153628] [10.1016/j.bmc.2017.11.006]

Source

Source(1):

• Scientific Literature