ID: ALA429882

Max Phase: Preclinical

Molecular Formula: C50H76N10O10

Molecular Weight: 977.22

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)NC(CO)(CO)CO)C(C)C)C(=O)NCc1ccccn1

Standard InChI:  InChI=1S/C50H76N10O10/c1-8-33(6)43(47(68)53-26-35-17-12-13-19-52-35)57-44(65)37(32(4)5)24-42(64)38(21-31(2)3)55-46(67)41(23-36-25-51-30-54-36)59(7)48(69)39(22-34-15-10-9-11-16-34)56-45(66)40-18-14-20-60(40)49(70)58-50(27-61,28-62)29-63/h9-13,15-17,19,25,30-33,37-43,61-64H,8,14,18,20-24,26-29H2,1-7H3,(H,51,54)(H,53,68)(H,55,67)(H,56,66)(H,57,65)(H,58,70)/t33-,37+,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  ZAWLRCAPIHLGNI-BPVPQGFMSA-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: 977.22

Molecular Weight (Monoisotopic): 976.5746

AlogP: 1.19

#Rotatable Bonds: 27

Polar Surface Area: 291.54

Molecular Species: NEUTRAL

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.01

CX Basic pKa: 6.53

CX LogP: 0.23

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.18

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