ID: ALA4779601

Max Phase: Preclinical

Molecular Formula: C23H26FN5O5

Molecular Weight: 471.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O

Standard InChI:  InChI=1S/C23H26FN5O5/c1-28(2)21(34)19(32)27-23-9-7-14(8-10-23)12-29-20(33)17(30)16(26-22(23)29)18(31)25-11-13-3-5-15(24)6-4-13/h3-6,14,30H,7-12H2,1-2H3,(H,25,31)(H,27,32)

Standard InChI Key:  XSLHBYNXGPKQRQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 471.49

Molecular Weight (Monoisotopic): 471.1918

AlogP: 0.62

#Rotatable Bonds: 4

Polar Surface Area: 133.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.32

CX Basic pKa:

CX LogP: 0.35

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.82

References

1. Patel M,Naidu BN,Dicker I,Higley H,Lin Z,Terry B,Protack T,Krystal M,Jenkins S,Parker D,Panja C,Rampulla R,Mathur A,Meanwell NA,Walker MA.  (2020)  Design, synthesis and SAR study of bridged tricyclic pyrimidinone carboxamides as HIV-1 integrase inhibitors.,  28  (13): [PMID:32389483] [10.1016/j.bmc.2020.115541]

Source

Source(1):

• Scientific Literature