ID: ALA3249034

Max Phase: Preclinical

Molecular Formula: C48H68N16O9

Molecular Weight: 1013.17

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(N=[N+]=[N-])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/C48H68N16O9/c1-27(2)39(60-41(66)33(56-38(65)25-52-5)13-9-19-54-48(49)50)44(69)57-34(21-30-15-17-31(18-16-30)62-63-51)42(67)61-40(28(3)4)45(70)58-35(23-32-24-53-26-55-32)46(71)64-20-10-14-37(64)43(68)59-36(47(72)73)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,52H,9-10,13-14,19-23,25H2,1-5H3,(H,53,55)(H,56,65)(H,57,69)(H,58,70)(H,59,68)(H,60,66)(H,61,67)(H,72,73)(H4,49,50,54)/t33-,34+,35-,36-,37-,39-,40-/m0/s1

Standard InChI Key:  LGGLWQKEAGHNMX-HYFOLETESA-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: 1013.17

Molecular Weight (Monoisotopic): 1012.5355

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. Hsieh K, Kiraly-Olah IC, Jorgensen EC, Lee TC..  (1979)  Angiotensin II analogues. 13. Role of the hydroxyl group of position 4 tyrosine in pressor activity.,  22  (9): [PMID:490549] [10.1021/jm00195a008]

Source

Source(1):

• Scientific Literature