ID: ALA413614

Max Phase: Preclinical

Molecular Formula: C77H121N23O26

Molecular Weight: 1784.95

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O

Standard InChI:  InChI=1S/C77H121N23O26/c1-40(2)35-53(94-62(106)43(7)87-64(108)47(22-14-16-32-86-76(119)125-38-45-19-9-11-25-56(45)99(121)122)89-67(111)50(21-13-15-31-78)97-77(120)126-39-46-20-10-12-26-57(46)100(123)124)71(115)91-49(24-18-34-85-75(82)83)65(109)90-48(23-17-33-84-74(80)81)66(110)92-51(27-29-58(79)101)68(112)93-52(28-30-59(102)103)69(113)98-61(42(5)6)72(116)95-54(37-60(104)105)70(114)88-44(8)63(107)96-55(73(117)118)36-41(3)4/h9-12,19-20,25-26,40-44,47-55,61H,13-18,21-24,27-39,78H2,1-8H3,(H2,79,101)(H,86,119)(H,87,108)(H,88,114)(H,89,111)(H,90,109)(H,91,115)(H,92,110)(H,93,112)(H,94,106)(H,95,116)(H,96,107)(H,97,120)(H,98,113)(H,102,103)(H,104,105)(H,117,118)(H4,80,81,84)(H4,82,83,85)/t43-,44-,47-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1

Standard InChI Key:  CPZVCCNTZJYXEE-FLCUPGOASA-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: 1784.95

Molecular Weight (Monoisotopic): 1783.8853

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. Tatsu Y, Shigeri Y, Ishida A, Kameshita I, Fujisawa H, Yumoto N..  (1999)  Synthesis of caged peptides using caged lysine: application to the synthesis of caged AIP, a highly specific inhibitor of calmodulin-dependent protein kinase II.,  9  (8): [PMID:10328291] [10.1016/s0960-894x(99)00140-7]

Source

Source(1):

• Scientific Literature