(R)-4-(4,4-diethyl-2-imino-6-oxotetrahydropyrimidin-1(2H)-yl)-N-((S)-2,3,4,5-tetrahydrobenzo[b]oxepin-5-yl)chromane-6-carboxamide

ID: ALA5207556

Chembl Id: CHEMBL5207556

PubChem CID: 168297930

Max Phase: Preclinical

Molecular Formula: C28H34N4O4

Molecular Weight: 490.60

Names and Identifiers

Canonical SMILES:  CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CCCOc5ccccc54)cc32)C(=N)N1

Standard InChI:  InChI=1S/C28H34N4O4/c1-3-28(4-2)17-25(33)32(27(29)31-28)22-13-15-36-24-12-11-18(16-20(22)24)26(34)30-21-9-7-14-35-23-10-6-5-8-19(21)23/h5-6,8,10-12,16,21-22H,3-4,7,9,13-15,17H2,1-2H3,(H2,29,31)(H,30,34)/t21-,22+/m0/s1

Standard InChI Key:  CTDJSVJRZFOZMC-FCHUYYIVSA-N

Alternative Forms

1. Parent:

   

   ALA5207556

   ---

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: 490.60

Molecular Weight (Monoisotopic): 490.2580

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 103.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -0.40

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