ID: ALA5177492

Max Phase: Preclinical

Molecular Formula: C31H42F10N8O9

Molecular Weight: 518.64

Representations

Canonical SMILES:  N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(F)nc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H39FN8O3.3C2HF3O2/c26-20-8-7-19(17-31-20)33-23(37)22(36)32-18-9-14-34(25(16-18)10-3-1-4-11-25)15-13-29-21(35)6-2-5-12-30-24(27)28;3*3-2(4,5)1(6)7/h7-8,17-18H,1-6,9-16H2,(H,29,35)(H,32,36)(H,33,37)(H4,27,28,30);3*(H,6,7)

Standard InChI Key:  JQLYVAKBEITRBM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 518.64

Molecular Weight (Monoisotopic): 518.3129

AlogP: 1.21

#Rotatable Bonds: 10

Polar Surface Area: 165.33

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.25

CX Basic pKa: 12.25

CX LogP: -0.25

CX LogD: -3.59

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: -0.97

References

1. Tsuji K, Kobayakawa T, Konno K, Masuda A, Takahashi K, Ohashi N, Yoshimura K, Kuwata T, Matsushita S, Harada S, Tamamura H..  (2022)  Exploratory studies on soluble small molecule CD4 mimics as HIV entry inhibitors.,  56  [PMID:35063895] [10.1016/j.bmc.2022.116616]

Source

Source(1):

• Scientific Literature