ID: ALA4083340

Max Phase: Preclinical

Molecular Formula: C29H28ClN3O2

Molecular Weight: 486.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2cc(C(=O)N(C)[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1

Standard InChI Key:  UPCGOPZWVBKZPL-HSZRJFAPSA-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: 486.02

Molecular Weight (Monoisotopic): 485.1870

AlogP: 5.91

#Rotatable Bonds: 6

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.37

CX LogP: 5.60

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.59

References

1. Yamada K, Levell J, Yoon T, Kohls D, Yowe D, Rigel DF, Imase H, Yuan J, Yasoshima K, DiPetrillo K, Monovich L, Xu L, Zhu M, Kato M, Jain M, Idamakanti N, Taslimi P, Kawanami T, Argikar UA, Kunjathoor V, Xie X, Yagi YI, Iwaki Y, Robinson Z, Park HM..  (2017)  Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.,  60  (16): [PMID:28771350] [10.1021/acs.jmedchem.7b00708]

Source

Source(1):

• Scientific Literature