ID: ALA230796

Max Phase: Preclinical

Molecular Formula: C41H61N7O9

Molecular Weight: 795.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC1CCCCC1)[C@@H](C)O

Standard InChI:  InChI=1S/C41H61N7O9/c1-26(2)36(47-38(52)33(17-9-10-20-42)45-35(51)25-56-32-19-18-28-12-7-8-13-29(28)22-32)39(53)43-23-34(50)46-37(27(3)49)40(54)48-21-11-16-31(48)24-57-41(55)44-30-14-5-4-6-15-30/h7-8,12-13,18-19,22,26-27,30-31,33,36-37,49H,4-6,9-11,14-17,20-21,23-25,42H2,1-3H3,(H,43,53)(H,44,55)(H,45,51)(H,46,50)(H,47,52)/t27-,31+,33+,36+,37+/m1/s1

Standard InChI Key:  MFTPPHGVFJWMSL-HXAQDDAUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 795.98

Molecular Weight (Monoisotopic): 795.4531

AlogP: 2.00

#Rotatable Bonds: 20

Polar Surface Area: 230.52

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.63

CX Basic pKa: 10.19

CX LogP: 1.09

CX LogD: -1.36

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.45

References

1. Neffe AT, Bilang M, Grüneberg I, Meyer B..  (2007)  Rational optimization of the binding affinity of CD4 targeting peptidomimetics with potential anti HIV activity.,  50  (15): [PMID:17602545] [10.1021/jm070206b]

Source

Source(1):

• Scientific Literature