(4R)-4-(4,4-diethyl-2-imino-6-oxotetrahydropyrimidin-1(2H)-yl)-N-(2-oxochroman-4yl)chromane-6-carboxamide

ID: ALA5190836

Chembl Id: CHEMBL5190836

PubChem CID: 156083293

Max Phase: Preclinical

Molecular Formula: C27H30N4O5

Molecular Weight: 490.56

Names and Identifiers

Canonical SMILES:  CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)NC4CC(=O)Oc5ccccc54)cc32)C(=N)N1

Standard InChI:  InChI=1S/C27H30N4O5/c1-3-27(4-2)15-23(32)31(26(28)30-27)20-11-12-35-21-10-9-16(13-18(20)21)25(34)29-19-14-24(33)36-22-8-6-5-7-17(19)22/h5-10,13,19-20H,3-4,11-12,14-15H2,1-2H3,(H2,28,30)(H,29,34)/t19?,20-/m1/s1

Standard InChI Key:  GCCOBZJEKDWVBK-GFOWMXPYSA-N

Alternative Forms

1. Parent:

   

   ALA5190836

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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

Calculated Properties

Molecular Weight: 490.56

Molecular Weight (Monoisotopic): 490.2216

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 120.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.18

References

1. de Lera Ruiz M, Favuzza P, Guo Z, Zhao L, Hu B, Lei Z, Zhan D, Murgolo N, Boyce CW, Vavrek M, Thompson J, Ngo A, Jarman KE, Robbins J, Boddey J, Sleebs BE, Lowes KN, Cowman AF, Olsen DB, McCauley JA..  (2022)  The Invention of WM382, a Highly Potent PMIX/X Dual Inhibitor toward the Treatment of Malaria.,  13  (11.0): [PMID:36385924] [10.1021/acsmedchemlett.2c00355]

Source

Source(1):

• Scientific Literature