ID: ALA3250939

Max Phase: Preclinical

Molecular Formula: C48H68N14O11

Molecular Weight: 1017.16

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([N+](=O)[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](Cc1ccccc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C48H68N14O11/c1-27(2)39(59-41(64)33(55-38(63)25-51-5)13-9-19-53-48(49)50)44(67)56-34(21-30-15-17-32(18-16-30)62(72)73)42(65)60-40(28(3)4)45(68)57-35(23-31-24-52-26-54-31)46(69)61-20-10-14-37(61)43(66)58-36(47(70)71)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,51H,9-10,13-14,19-23,25H2,1-5H3,(H,52,54)(H,55,63)(H,56,67)(H,57,68)(H,58,66)(H,59,64)(H,60,65)(H,70,71)(H4,49,50,53)/t33-,34-,35-,36-,37-,39-,40-/m0/s1

Standard InChI Key:  XDDPNZQTURWPON-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: 1017.16

Molecular Weight (Monoisotopic): 1016.5192

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