ID: ALA5193672

Max Phase: Preclinical

Molecular Formula: C24H26N4O5S

Molecular Weight: 482.56

Representations

Canonical SMILES:  COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1

Standard InChI:  InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1

Standard InChI Key:  VWZAAFMUYDNGED-OAQYLSRUSA-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: 482.56

Molecular Weight (Monoisotopic): 482.1624

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 121.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.67

CX Basic pKa: 1.63

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.37

References

1. Kanada R, Kagoshima Y, Asano M, Suzuki T, Murata T, Haruta M, Takahashi M, Ubukata O, Hashimoto K, Obata K, Kihara K, Kuroha M, Banjo T, Togashi N, Sato K, Yamamoto Y, Suzuki K, Isoyama T, Tominaga Y, Higuchi S, Naito H..  (2022)  Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.,  66  [PMID:35413416] [10.1016/j.bmcl.2022.128726]

Source

Source(1):

• Scientific Literature