ID: ALA451848

Max Phase: Preclinical

Molecular Formula: C40H59N5O6S

Molecular Weight: 738.01

Molecule Type: Small molecule

Representations

Synonyms (1): KNI-10618
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(C)CC(=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/C40H59N5O6S/c1-10-26(4)21-30(46)43-31(28-19-15-12-16-20-28)35(48)44-33(39(5,6)7)36(49)42-29(22-27-17-13-11-14-18-27)32(47)38(51)45-24-52-40(8,9)34(45)37(50)41-23-25(2)3/h11-20,25-26,29,31-34,47H,10,21-24H2,1-9H3,(H,41,50)(H,42,49)(H,43,46)(H,44,48)/t26?,29-,31-,32-,33+,34+/m0/s1

Standard InChI Key:  YCJCCESGSIHYIN-KKMRILPTSA-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: 738.01

Molecular Weight (Monoisotopic): 737.4186

AlogP: 4.35

#Rotatable Bonds: 16

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: 11.84

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: 0.32

References

1. 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