ID: ALA413534

Max Phase: Preclinical

Molecular Formula: C78H96N16O13

Molecular Weight: 1465.72

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C78H96N16O13/c1-48(2)67(76(104)91-62(41-53-30-32-56(95)33-31-53)69(97)85-58(78(106)107)27-15-16-34-79)93-74(102)63(40-52-25-13-6-14-26-52)88-71(99)59(37-49-19-7-3-8-20-49)86-70(98)60(38-50-21-9-4-10-22-50)87-73(101)64(42-54-44-80-46-83-54)89-72(100)61(39-51-23-11-5-12-24-51)90-75(103)66-29-18-36-94(66)77(105)65(43-55-45-81-47-84-55)92-68(96)57-28-17-35-82-57/h3-14,19-26,30-33,44-48,57-67,82,95H,15-18,27-29,34-43,79H2,1-2H3,(H,80,83)(H,81,84)(H,85,97)(H,86,98)(H,87,101)(H,88,99)(H,89,100)(H,90,103)(H,91,104)(H,92,96)(H,93,102)(H,106,107)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  XPAHSKSBHMOJNZ-DIAUVYRXSA-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: 1465.72

Molecular Weight (Monoisotopic): 1464.7343

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. Hui KY, Carlson WD, Bernatowicz MS, Haber E..  (1987)  Analysis of structure-activity relationships in renin substrate analogue inhibitory peptides.,  30  (8): [PMID:3302256] [10.1021/jm00391a005]

2. Thaisrivongs S, Pals DT, Kati WM, Turner SR, Thomasco LM..  (1985)  Difluorostatine- and difluorostatone-containing peptides as potent and specific renin inhibitors.,  28  (11): [PMID:3906126] [10.1021/jm00149a001]

3. Thaisrivongs S, Pals DT, Kati WM, Turner SR, Thomasco LM, Watt W..  (1986)  Design and synthesis of potent and specific renin inhibitors containing difluorostatine, difluorostatone, and related analogues.,  29  (10): [PMID:3531517] [10.1021/jm00160a048]

4. Sawyer TK, Pals DT, Mao B, Staples DJ, de Vaux AE, Maggiora LL, Affholter JA, Kati W, Duchamp D, Hester JB..  (1988)  Design, structure-activity, and molecular modeling studies of potent renin inhibitory peptides having N-terminal Nin-For-Trp (Ftr): angiotensinogen congeners modified by P1-P1' Phe-Phe, Sta, Leu psi[CH(OH)CH2]Val or leu psi[CH2NH]Val substitutions.,  31  (1): [PMID:3275777] [10.1021/jm00396a006]

5. TenBrink RE, Pals DT, Harris DW, Johnson GA..  (1988)  Renin inhibitors containing psi[CH2O] pseudopeptide inserts.,  31  (3): [PMID:3279210] [10.1021/jm00398a029]

Source

Source(1):

• Scientific Literature