4-((3-aminopropyl)amino)-5-(3,5-dimethylphenyl)-N-(3-hydroxyphenyl)nicotinamide

ID: ALA5271468

Chembl Id: CHEMBL5271468

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-c2cncc(C(=O)Nc3cccc(O)c3)c2NCCCN)c1

Standard InChI:  InChI=1S/C23H26N4O2/c1-15-9-16(2)11-17(10-15)20-13-25-14-21(22(20)26-8-4-7-24)23(29)27-18-5-3-6-19(28)12-18/h3,5-6,9-14,28H,4,7-8,24H2,1-2H3,(H,25,26)(H,27,29)

Standard InChI Key:  NUUWLGXOHGOZLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271468

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 100.27

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: 9.92

CX LogP: 2.71

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.63

References

1. Zhao J, Wang S, Markison S, Kim SH, Han S, Chen M, Kusnetzow AK, Rico-Bautista E, Johns M, Luo R, Struthers RS, Madan A, Zhu Y, Betz SF..  (2023)  Discovery of Paltusotine (CRN00808), a Potent, Selective, and Orally Bioavailable Non-peptide SST2 Agonist.,  14  (1.0): [PMID:36655128] [10.1021/acsmedchemlett.2c00431]

Source

Source(1):

• Scientific Literature