ID: ALA5208554

Max Phase: Preclinical

Molecular Formula: C29H35N3O3

Molecular Weight: 473.62

Representations

Canonical SMILES:  CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(c1ccccc1)C(C)C

Standard InChI:  InChI=1S/C29H35N3O3/c1-4-5-16-24-26(32(20(2)3)23-14-10-7-11-15-23)27(33)25(28(34)30-24)29(35)31-18-17-22(19-31)21-12-8-6-9-13-21/h6-15,20,22H,4-5,16-19H2,1-3H3,(H2,30,33,34)/t22-/m0/s1

Standard InChI Key:  NKVQZRCATVCBPA-QFIPXVFZSA-N

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

Properties

Molecular Weight: 473.62

Molecular Weight (Monoisotopic): 473.2678

AlogP: 6.01

#Rotatable Bonds: 8

Polar Surface Area: 76.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.74

CX Basic pKa: 0.85

CX LogP: 7.40

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.79

References

1. Richter JM, Alex Bates J, Gargalovic P, Onorato JM, Generaux C, Wang T, Gordon DA, Wexler RR, Finlay HJ..  (2022)  Design and preparation of N-linked hydroxypyridine-based APJ agonists.,  73  [PMID:35817293] [10.1016/j.bmcl.2022.128882]

Source

Source(1):

• Scientific Literature