ID: ALA414795

Max Phase: Preclinical

Molecular Formula: C52H78N10O12

Molecular Weight: 1035.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O)C(C)C)C(=O)NCc1ccccn1

Standard InChI:  InChI=1S/C52H78N10O12/c1-8-31(6)42(49(70)55-26-33-17-12-13-19-54-33)59-46(67)35(30(4)5)24-40(64)36(21-29(2)3)57-48(69)39(23-34-25-53-28-56-34)61(7)50(71)37(22-32-15-10-9-11-16-32)58-47(68)38-18-14-20-62(38)52(73)60-43-45(66)44(65)41(27-63)74-51(43)72/h9-13,15-17,19,25,28-31,35-45,51,63-66,72H,8,14,18,20-24,26-27H2,1-7H3,(H,53,56)(H,55,70)(H,57,69)(H,58,68)(H,59,67)(H,60,73)/t31-,35+,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,51-/m0/s1

Standard InChI Key:  IHFKWYKWTIZOCX-RPJBJRBYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1035.25

Molecular Weight (Monoisotopic): 1034.5801

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. Bundy GL, Pals DT, Lawson JA, Couch SJ, Lipton MF, Mauragis MA..  (1990)  Potent renin inhibitory peptides containing hydrophilic end groups.,  33  (8): [PMID:2197413] [10.1021/jm00170a036]

Source

Source(1):

• Scientific Literature