ID: ALA3249033

Max Phase: Preclinical

Molecular Formula: C48H68I2N14O9

Molecular Weight: 1238.97

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1cc(I)c(N)c(I)c1)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/C48H68I2N14O9/c1-25(2)39(62-41(66)32(58-37(65)23-54-5)13-9-15-56-48(52)53)44(69)59-33(20-28-17-30(49)38(51)31(50)18-28)42(67)63-40(26(3)4)45(70)60-34(21-29-22-55-24-57-29)46(71)64-16-10-14-36(64)43(68)61-35(47(72)73)19-27-11-7-6-8-12-27/h6-8,11-12,17-18,22,24-26,32-36,39-40,54H,9-10,13-16,19-21,23,51H2,1-5H3,(H,55,57)(H,58,65)(H,59,69)(H,60,70)(H,61,68)(H,62,66)(H,63,67)(H,72,73)(H4,52,53,56)/t32-,33+,34-,35-,36-,39-,40-/m0/s1

Standard InChI Key:  OKSWHNWFJYITBL-BEZWDVRRSA-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: 1238.97

Molecular Weight (Monoisotopic): 1238.3383

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