ID: ALA4878723

Max Phase: Preclinical

Molecular Formula: C39H66ClN11O4

Molecular Weight: 788.48

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2

Standard InChI:  InChI=1S/C39H66ClN11O4/c40-29-16-18-30(19-17-29)48-35(54)36(55)49-31-20-26-51(39(28-31)21-10-7-11-22-39)27-25-46-34(53)32(50-38(43)44)14-9-13-23-45-33(52)15-8-5-3-1-2-4-6-12-24-47-37(41)42/h16-19,31-32H,1-15,20-28H2,(H,45,52)(H,46,53)(H,48,54)(H,49,55)(H4,41,42,47)(H4,43,44,50)/t31?,32-/m0/s1

Standard InChI Key:  VMHCYVXCLJAPOJ-JYUUXGOASA-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: 788.48

Molecular Weight (Monoisotopic): 787.4988

AlogP: 3.81

#Rotatable Bonds: 23

Polar Surface Area: 243.44

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.85

CX Basic pKa: 12.26

CX LogP: 2.64

CX LogD: -2.92

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: -0.55

References

1. Kobayakawa T, Tsuji K, Konno K, Himeno A, Masuda A, Yang T, Takahashi K, Ishida Y, Ohashi N, Kuwata T, Matsumoto K, Yoshimura K, Sakawaki H, Miura T, Harada S, Matsushita S, Tamamura H..  (2021)  Hybrids of Small-Molecule CD4 Mimics with Polyethylene Glycol Units as HIV Entry Inhibitors.,  64  (3.0): [PMID:33497209] [10.1021/acs.jmedchem.0c01153]

Source

Source(1):

• Scientific Literature