ID: ALA4578147

Max Phase: Preclinical

Molecular Formula: C27H38N4O4S

Molecular Weight: 514.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(NC(=O)c4cc(C5CC5)on4)CC3)CC2)c1

Standard InChI:  InChI=1S/C27H38N4O4S/c1-19-3-2-4-21(15-19)17-28-23-9-5-20(6-10-23)18-36(33,34)31-13-11-24(12-14-31)29-27(32)25-16-26(35-30-25)22-7-8-22/h2-4,15-16,20,22-24,28H,5-14,17-18H2,1H3,(H,29,32)/t20-,23-

Standard InChI Key:  KIGXFOKUKAASGV-JKIUYZKVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.69

Molecular Weight (Monoisotopic): 514.2614

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 104.54

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa: 9.85

CX LogP: 2.61

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.55

References

1. Su DS, Qu J, Schulz M, Blackledge CW, Yu H, Zeng J, Burgess J, Reif A, Stern M, Nagarajan R, Pappalardi MB, Wong K, Graves AP, Bonnette W, Wang L, Elkins P, Knapp-Reed B, Carson JD, McHugh C, Mohammad H, Kruger R, Luengo J, Heerding DA, Creasy CL..  (2020)  Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.,  11  (2): [PMID:32071679] [10.1021/acsmedchemlett.9b00493]

Source

Source(1):

• Scientific Literature