ID: ALA5220205

Max Phase: Preclinical

Molecular Formula: C26H26N2O7

Molecular Weight: 478.50

Representations

Canonical SMILES:  CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12

Standard InChI:  InChI=1S/C26H26N2O7/c1-2-3-4-15-10-25(31)35-23-12-18(6-7-19(15)23)34-14-24(30)28-22(26(32)33)9-16-13-27-21-8-5-17(29)11-20(16)21/h5-8,10-13,22,27,29H,2-4,9,14H2,1H3,(H,28,30)(H,32,33)/t22-/m0/s1

Standard InChI Key:  PILODEJWJAFZST-QFIPXVFZSA-N

Molecule Features

Natural Product: Yes

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: 478.50

Molecular Weight (Monoisotopic): 478.1740

AlogP: 3.51

#Rotatable Bonds: 10

Polar Surface Area: 141.86

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 3.65

CX LogD: 0.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.06

References

1. Misehe M, Klima M, Matoušová M, Chalupská D, Dejmek M, Šála M, Mertlíková-Kaiserová H, Boura E, Nencka R..  (2022)  Structure-based design and modular synthesis of novel PI4K class II inhibitors bearing a 4-aminoquinazoline scaffold.,  76  [PMID:36184029] [10.1016/j.bmcl.2022.129010]

Source

Source(1):

• Scientific Literature