ID: ALA5173339

Max Phase: Preclinical

Molecular Formula: C31H42ClF9N8O9

Molecular Weight: 535.09

Representations

Canonical SMILES:  N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2cncc(Cl)c2)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/C25H39ClN8O3.3C2HF3O2/c26-18-14-20(17-29-16-18)33-23(37)22(36)32-19-7-12-34(25(15-19)8-3-1-4-9-25)13-11-30-21(35)6-2-5-10-31-24(27)28;3*3-2(4,5)1(6)7/h14,16-17,19H,1-13,15H2,(H,30,35)(H,32,36)(H,33,37)(H4,27,28,31);3*(H,6,7)

Standard InChI Key:  XGMIAZOURJTQBB-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: 535.09

Molecular Weight (Monoisotopic): 534.2834

AlogP: 1.73

#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: 11.04

CX Basic pKa: 12.23

CX LogP: -0.22

CX LogD: -3.52

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.11

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