(18aS)-134(1r,3S)-3-Hydroxycyclobutyl]-2,11-dimethyl-8,9,10,11,19,20,21,22-octahydro-18aH,24H-18,15-(metheno)pyrido[2,1-l]pyrimido[6,1-h][1,4,7,9,10,13]benzoxapentaazacyclohexadecine-7,24(6H)-dione

ID: ALA4765002

PubChem CID: 162661231

Max Phase: Preclinical

Molecular Formula: C28H34N6O4

Molecular Weight: 518.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc([C@H]4C[C@H](O)C4)cc(n3n1)N(C)CCNC(=O)CO2

Standard InChI:  InChI=1S/C28H34N6O4/c1-17-6-7-24-20(11-17)28(37)33-9-4-3-5-23(33)22-14-25-30-21(18-12-19(35)13-18)15-27(34(25)31-22)32(2)10-8-29-26(36)16-38-24/h6-7,11,14-15,18-19,23,35H,3-5,8-10,12-13,16H2,1-2H3,(H,29,36)/t18-,19-,23-/m0/s1

Standard InChI Key:  SWKXDCOZSCMXLC-YDHSSHFGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4765002

   ---

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

Calculated Properties

Molecular Weight: 518.62

Molecular Weight (Monoisotopic): 518.2642

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 112.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa: 2.09

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -0.44

References

1. Yamaguchi-Sasaki T,Kawaguchi T,Okada A,Tokura S,Tanaka-Yamamoto N,Takeuchi T,Ogata Y,Takahashi R,Kurimoto-Tsuruta R,Tamaoki T,Sugaya Y,Abe-Kumasaka T,Arikawa K,Yoshida I,Sugiyama H,Kanuma K,Yoshinaga M.  (2020)  Discovery of a potent dual inhibitor of wild-type and mutant respiratory syncytial virus fusion proteins through the modulation of atropisomer interconversion properties.,  28  (24): [PMID:33190073] [10.1016/j.bmc.2020.115818]

Source

Source(1):

• Scientific Literature