ID: ALA4527595

Max Phase: Preclinical

Molecular Formula: C86H135N19O16S

Molecular Weight: 1723.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNCC(=O)O)[C@@H](C)O)C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C86H135N19O16S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-71(107)93-42-28-45-119-47-49-121-50-48-120-46-29-43-94-72(108)53-64(51-61-30-18-15-19-31-61)98-79(113)68(38-26-41-96-86(89)90)100-82(116)70(58-122)102-80(114)67(37-25-40-95-85(87)88)99-73(109)54-66-36-27-44-105(66)84(118)78(76(62-32-20-16-21-33-62)63-34-22-17-23-35-63)104-81(115)69(52-65-55-92-59-97-65)101-83(117)77(60(2)106)103-74(110)56-91-57-75(111)112/h15-23,30-35,55,59-60,64,66-70,76-78,91,106,122H,3-14,24-29,36-54,56-58H2,1-2H3,(H,92,97)(H,93,107)(H,94,108)(H,98,113)(H,99,109)(H,100,116)(H,101,117)(H,102,114)(H,103,110)(H,104,115)(H,111,112)(H4,87,88,95)(H4,89,90,96)/t60-,64+,66+,67+,68+,69+,70-,77+,78+/m1/s1

Standard InChI Key:  RVBWIOOQFHBIRR-ANLLVINGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1723.21

Molecular Weight (Monoisotopic): 1722.0055

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.  (2016)  7  (8): [10.1039/C6MD00260A]

Source

Source(1):

• Scientific Literature