ID: ALA446309

Max Phase: Preclinical

Molecular Formula: C37H53N5O6S

Molecular Weight: 695.93

Molecule Type: Small molecule

Representations

Synonyms (1): KNI-10571
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C37H53N5O6S/c1-9-27(43)40-28(25-18-14-11-15-19-25)32(45)41-30(36(4,5)6)33(46)39-26(20-24-16-12-10-13-17-24)29(44)35(48)42-22-49-37(7,8)31(42)34(47)38-21-23(2)3/h10-19,23,26,28-31,44H,9,20-22H2,1-8H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/t26-,28-,29-,30+,31+/m0/s1

Standard InChI Key:  DPAAUEPPOCISDU-WABYMJCHSA-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: 695.93

Molecular Weight (Monoisotopic): 695.3717

AlogP: 3.33

#Rotatable Bonds: 14

Polar Surface Area: 156.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.78

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.20

Np Likeness Score: 0.21

References

1. Zhang M, Nguyen JT, Kumada HO, Kimura T, Cheng M, Hayashi Y, Kiso Y..  (2008)  Locking the two ends of tetrapeptidic HTLV-I protease inhibitors inside the enzyme.,  16  (14): [PMID:18558491] [10.1016/j.bmc.2008.05.052]

2. Zhang M, Nguyen JT, Kumada HO, Kimura T, Cheng M, Hayashi Y, Kiso Y..  (2008)  Synthesis and activity of tetrapeptidic HTLV-I protease inhibitors possessing different P3-cap moieties.,  16  (10): [PMID:18400502] [10.1016/j.bmc.2008.03.055]

Source

Source(1):

• Scientific Literature