ID: ALA385035

Max Phase: Preclinical

Molecular Formula: C69H116N22O22

Molecular Weight: 1605.82

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](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O

Standard InChI:  InChI=1S/C69H116N22O22/c1-35(2)31-47(86-55(97)38(7)79-57(99)41(18-11-13-27-70)81-60(102)44(19-12-14-28-71)89-69(110)113-34-40-17-9-10-22-50(40)91(111)112)64(106)83-43(21-16-30-78-68(75)76)58(100)82-42(20-15-29-77-67(73)74)59(101)84-45(23-25-51(72)92)61(103)85-46(24-26-52(93)94)62(104)90-54(37(5)6)65(107)87-48(33-53(95)96)63(105)80-39(8)56(98)88-49(66(108)109)32-36(3)4/h9-10,17,22,35-39,41-49,54H,11-16,18-21,23-34,70-71H2,1-8H3,(H2,72,92)(H,79,99)(H,80,105)(H,81,102)(H,82,100)(H,83,106)(H,84,101)(H,85,103)(H,86,97)(H,87,107)(H,88,98)(H,89,110)(H,90,104)(H,93,94)(H,95,96)(H,108,109)(H4,73,74,77)(H4,75,76,78)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-/m0/s1

Standard InChI Key:  NOVLXWHGKLXEJS-JOWUVFJSSA-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: 1605.82

Molecular Weight (Monoisotopic): 1604.8635

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