ID: ALA510927

Max Phase: Preclinical

Molecular Formula: C39H57N5O6S

Molecular Weight: 723.98

Molecule Type: Small molecule

Representations

Synonyms (1): KNI-10572
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C

Standard InChI:  InChI=1S/C39H57N5O6S/c1-24(2)22-40-34(48)31-39(9,10)51-23-44(31)35(49)29(45)27(21-25-17-13-11-14-18-25)41-33(47)30(37(3,4)5)43-32(46)28(26-19-15-12-16-20-26)42-36(50)38(6,7)8/h11-20,24,27-31,45H,21-23H2,1-10H3,(H,40,48)(H,41,47)(H,42,50)(H,43,46)/t27-,28-,29-,30+,31+/m0/s1

Standard InChI Key:  UOIGIXDMRMWLCT-DYFQPDDQSA-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: 723.98

Molecular Weight (Monoisotopic): 723.4030

AlogP: 3.96

#Rotatable Bonds: 13

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: 11.81

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.21

Np Likeness Score: 0.27

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