ID: ALA1253599

Max Phase: Preclinical

Molecular Formula: C73H118N16O17S2

Molecular Weight: 1555.98

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)CC/C=C(\C)CCC=C(C)C)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/C73H118N16O17S2/c1-9-48(6)62(71(99)83-59(73(101)102)33-38-107-8)86-67(95)58(31-15-19-37-78-50-40-51(88(103)104)42-52(41-50)89(105)106)81-70(98)61(44-108-39-32-47(5)25-21-24-46(4)23-20-22-45(2)3)85-66(94)56(29-13-17-35-75)82-72(100)63(49(7)91)87-68(96)57(30-14-18-36-76)80-69(97)60(43-90)84-65(93)55(28-12-16-34-74)79-64(92)53-26-10-11-27-54(53)77/h10-11,22,24,26-27,32,40-42,48-49,55-63,78,90-91H,9,12-21,23,25,28-31,33-39,43-44,74-77H2,1-8H3,(H,79,92)(H,80,97)(H,81,98)(H,82,100)(H,83,99)(H,84,93)(H,85,94)(H,86,95)(H,87,96)(H,101,102)/b46-24+,47-32+/t48-,49+,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1

Standard InChI Key:  NKOPCQKUVGWAMW-ATMCYCJCSA-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: 1555.98

Molecular Weight (Monoisotopic): 1554.8302

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