ID: ALA4441575

Max Phase: Preclinical

Molecular Formula: C16H23FN4O2

Molecular Weight: 322.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC(NC(=O)C(=O)Nc2ccc(F)nc2)CC(C)(C)N1

Standard InChI:  InChI=1S/C16H23FN4O2/c1-15(2)7-11(8-16(3,4)21-15)20-14(23)13(22)19-10-5-6-12(17)18-9-10/h5-6,9,11,21H,7-8H2,1-4H3,(H,19,22)(H,20,23)

Standard InChI Key:  SFKXUGZADXKGDM-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: 322.38

Molecular Weight (Monoisotopic): 322.1805

AlogP: 1.58

#Rotatable Bonds: 2

Polar Surface Area: 83.12

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.35

CX Basic pKa: 10.33

CX LogP: 0.68

CX LogD: -1.85

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.64

References

1. Kobayakawa T, Konno K, Ohashi N, Takahashi K, Masuda A, Yoshimura K, Harada S, Tamamura H..  (2019)  Soluble-type small-molecule CD4 mimics as HIV entry inhibitors.,  29  (5): [PMID:30665681] [10.1016/j.bmcl.2019.01.011]

2. 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