ID: ALA3250942

Max Phase: Preclinical

Molecular Formula: C48H68N16O10

Molecular Weight: 1029.17

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C48H68N16O10/c1-26(2)39(60-41(67)33(56-38(66)24-52-5)8-6-18-54-48(49)50)44(70)57-34(20-29-12-16-32(65)17-13-29)42(68)61-40(27(3)4)45(71)58-35(22-31-23-53-25-55-31)46(72)64-19-7-9-37(64)43(69)59-36(47(73)74)21-28-10-14-30(15-11-28)62-63-51/h10-17,23,25-27,33-37,39-40,52,65H,6-9,18-22,24H2,1-5H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,73,74)(H4,49,50,54)/t33-,34-,35-,36-,37-,39-,40-/m0/s1

Standard InChI Key:  VCEBYQUZRUSARU-AOEIQLFRSA-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: 1029.17

Molecular Weight (Monoisotopic): 1028.5304

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. Escher EH, Guillemette G..  (1979)  Photoaffinity labeling of the angiotensin II receptor. 3. Receptor inactivation with photolabile hormone analogues.,  22  (9): [PMID:226704] [10.1021/jm00195a007]

2. Escher EH, Nguyen TM, Robert H, St-Pierre SA, Regoli DC..  (1978)  Photoaffinity labeling of the angiotensin II receptor. 1. Synthesis and biological activities of the labeling peptides.,  21  (9): [PMID:214562] [10.1021/jm00207a004]

Source

Source(1):

• Scientific Literature