ID: ALA415615

Max Phase: Preclinical

Molecular Formula: C50H74N8O9

Molecular Weight: 931.19

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)OC(C)(C)C)C(C)C)C(=O)OCc1ccccn1

Standard InChI:  InChI=1S/C50H74N8O9/c1-11-33(6)43(48(64)66-29-35-20-15-16-22-52-35)56-44(60)37(32(4)5)27-42(59)38(24-31(2)3)54-46(62)41(26-36-28-51-30-53-36)57(10)47(63)39(25-34-18-13-12-14-19-34)55-45(61)40-21-17-23-58(40)49(65)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,59H,11,17,21,23-27,29H2,1-10H3,(H,51,53)(H,54,62)(H,55,61)(H,56,60)/t33-,37+,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  WOFIOYNXSNMGIQ-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: 931.19

Molecular Weight (Monoisotopic): 930.5579

AlogP: 5.13

#Rotatable Bonds: 23

Polar Surface Area: 225.25

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.98

CX Basic pKa: 6.53

CX LogP: 4.83

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 67

QED Weighted: 0.08

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