ID: ALA1253598

Max Phase: Preclinical

Molecular Formula: C77H112N16O19S2

Molecular Weight: 1629.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)[C@H](CSC/C=C(\C)COCc1cccc(C(=O)c2ccccc2)c1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C77H112N16O19S2/c1-6-48(3)65(75(104)87-62(77(106)107)32-37-113-5)90-71(100)61(30-15-19-36-82-53-40-54(92(108)109)42-55(41-53)93(110)111)85-74(103)64(46-114-38-31-47(2)44-112-45-50-21-20-24-52(39-50)67(96)51-22-8-7-9-23-51)89-70(99)59(28-13-17-34-79)86-76(105)66(49(4)95)91-72(101)60(29-14-18-35-80)84-73(102)63(43-94)88-69(98)58(27-12-16-33-78)83-68(97)56-25-10-11-26-57(56)81/h7-11,20-26,31,39-42,48-49,58-66,82,94-95H,6,12-19,27-30,32-38,43-46,78-81H2,1-5H3,(H,83,97)(H,84,102)(H,85,103)(H,86,105)(H,87,104)(H,88,98)(H,89,99)(H,90,100)(H,91,101)(H,106,107)/b47-31+/t48-,49+,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  BQGAEIPOWZAZEI-UVKZJCNESA-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: 1629.97

Molecular Weight (Monoisotopic): 1628.7731

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. Kyro K, Manandhar SP, Mullen D, Schmidt WK, Distefano MD..  (2010)  Photoaffinity labeling of Ras converting enzyme 1 (Rce1p) using a benzophenone-containing peptide substrate.,  18  (15): [PMID:20619662] [10.1016/j.bmc.2010.06.024]

Source

Source(1):

• Scientific Literature