ID: ALA2165410

Max Phase: Preclinical

Molecular Formula: C71H114N24O34

Molecular Weight: 1847.83

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C71H114N24O34/c72-26-2-1-6-32(83-56(115)31(73)5-3-27-81-70(77)78)57(116)85-35(9-18-46(75)97)61(120)88-38(12-21-49(101)102)63(122)90-40(14-23-51(105)106)65(124)94-44(30-55(113)114)68(127)92-41(15-24-52(107)108)66(125)95-43(29-54(111)112)67(126)91-39(13-22-50(103)104)64(123)89-37(11-20-48(99)100)62(121)87-36(10-19-47(76)98)60(119)86-34(8-17-45(74)96)59(118)84-33(7-4-28-82-71(79)80)58(117)93-42(69(128)129)16-25-53(109)110/h31-44H,1-30,72-73H2,(H2,74,96)(H2,75,97)(H2,76,98)(H,83,115)(H,84,118)(H,85,116)(H,86,119)(H,87,121)(H,88,120)(H,89,123)(H,90,122)(H,91,126)(H,92,127)(H,93,117)(H,94,124)(H,95,125)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,128,129)(H4,77,78,81)(H4,79,80,82)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  ZXORLLJNASICEY-FACPCSDQSA-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: 1847.83

Molecular Weight (Monoisotopic): 1846.7929

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. Abramson HN..  (2011)  The lipogenesis pathway as a cancer target.,  54  (16): [PMID:21726077] [10.1021/jm2005805]

Source

Source(1):

• Scientific Literature