ID: ALA3247163

Max Phase: Preclinical

Molecular Formula: C47H73N13O12

Molecular Weight: 1012.18

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C47H73N13O12/c1-7-26(6)38(44(69)56-33(20-28-22-51-23-53-28)45(70)60-17-9-11-35(60)42(67)57-34(46(71)72)18-24(2)3)59-41(66)32(19-27-12-14-29(61)15-13-27)55-43(68)37(25(4)5)58-40(65)31(10-8-16-52-47(49)50)54-39(64)30(48)21-36(62)63/h12-15,22-26,30-35,37-38,61H,7-11,16-21,48H2,1-6H3,(H,51,53)(H,54,64)(H,55,68)(H,56,69)(H,57,67)(H,58,65)(H,59,66)(H,62,63)(H,71,72)(H4,49,50,52)/t26-,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1

Standard InChI Key:  KXJCLCJYBDPCSH-LDCKWKLRSA-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: 1012.18

Molecular Weight (Monoisotopic): 1011.5502

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. Samanen J, Cash T, Narindray D, Brandeis E, Yellin T, Regoli D..  (1989)  The role of position 4 in angiotensin II antagonism: a structure-activity study.,  32  (6): [PMID:2724307] [10.1021/jm00126a037]

2. Paiva AC, Nouailhetas VL, Paiva TB..  (1977)  Synthesis of octanoyl[8-leucyl]angiotensin II, a lipophilic angiotensin antagonist.,  20  (7): [PMID:874965] [10.1021/jm00217a006]

3. Hsieh K, Jorgensen EC, Lee TC..  (1979)  Angiotensin II analogues. 12. Role of the aromatic ring of position 8 phenylalanine in pressor activity.,  22  (9): [PMID:490548] [10.1021/jm00195a005]

Source

Source(1):

• Scientific Literature