ID: ALA509068

Max Phase: Preclinical

Molecular Formula: C38H55N5O6S

Molecular Weight: 709.95

Molecule Type: Small molecule

Representations

Synonyms (2): KNI-105570 | KNI-10570
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCC(=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/C38H55N5O6S/c1-9-16-28(44)41-29(26-19-14-11-15-20-26)33(46)42-31(37(4,5)6)34(47)40-27(21-25-17-12-10-13-18-25)30(45)36(49)43-23-50-38(7,8)32(43)35(48)39-22-24(2)3/h10-15,17-20,24,27,29-32,45H,9,16,21-23H2,1-8H3,(H,39,48)(H,40,47)(H,41,44)(H,42,46)/t27-,29-,30-,31+,32+/m0/s1

Standard InChI Key:  NUPNJOCQHCUWOZ-LYTRPQFFSA-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: 709.95

Molecular Weight (Monoisotopic): 709.3873

AlogP: 3.72

#Rotatable Bonds: 15

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: 11.80

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.19

Np Likeness Score: 0.26

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