ID: ALA526892

Max Phase: Preclinical

Molecular Formula: C69H102N18O19S2

Molecular Weight: 1551.82

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)NC1=O

Standard InChI:  InChI=1S/C69H102N18O19S2/c1-6-36(3)53-63(100)81-46(59(96)77-43(30-39-15-9-8-10-16-39)65(102)85-26-12-18-48(85)61(98)78-44(68(105)106)31-52(91)92)34-107-108-35-47(80-56(93)41(75-51(90)32-70)17-11-23-74-69(71)72)60(97)84-55(38(5)89)64(101)76-42(29-40-21-24-73-25-22-40)57(94)79-45(33-88)58(95)83-54(37(4)7-2)67(104)87-28-14-20-50(87)66(103)86-27-13-19-49(86)62(99)82-53/h8-10,15-16,21-22,24-25,36-38,41-50,53-55,88-89H,6-7,11-14,17-20,23,26-35,70H2,1-5H3,(H,75,90)(H,76,101)(H,77,96)(H,78,98)(H,79,94)(H,80,93)(H,81,100)(H,82,99)(H,83,95)(H,84,97)(H,91,92)(H,105,106)(H4,71,72,74)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1

Standard InChI Key:  BKXCNVGUVSEMQI-IIVNPMBJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1551.82

Molecular Weight (Monoisotopic): 1550.7010

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Łegowska A, Debowski D, Lesner A, Wysocka M, Rolka K..  (2009)  Introduction of non-natural amino acid residues into the substrate-specific P1 position of trypsin inhibitor SFTI-1 yields potent chymotrypsin and cathepsin G inhibitors.,  17  (9): [PMID:19362846] [10.1016/j.bmc.2009.03.045]

Source

Source(1):

• Scientific Literature