ID: ALA4868439

Max Phase: Preclinical

Molecular Formula: C29H34ClF7N6O8

Molecular Weight: 535.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCc1ccc2c(c1)[C@@H](CC[C@H](O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H32ClFN6O4.2C2HF3O2/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14;2*3-2(4,5)1(6)7/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31);2*(H,6,7)/t15-,16+,19-,22-;;/m0../s1

Standard InChI Key:  USDYYEAFZFCNDH-WKLNQEDBSA-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: 535.02

Molecular Weight (Monoisotopic): 534.2158

AlogP: 1.32

#Rotatable Bonds: 10

Polar Surface Area: 172.59

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.86

CX Basic pKa: 17.04

CX LogP: 0.13

CX LogD: -3.48

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: -0.15

References

1. Fritschi CJ, Liang S, Mohammadi M, Anang S, Moraca F, Chen J, Madani N, Sodroski JG, Abrams CF, Hendrickson WA, Smith AB..  (2021)  Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.,  12  (11.0): [PMID:34795873] [10.1021/acsmedchemlett.1c00437]

Source

Source(1):

• Scientific Literature