ID: ALA2052021

Max Phase: Preclinical

Molecular Formula: C53H80N8O11

Molecular Weight: 945.22

Molecule Type: Small molecule

Representations

Synonyms (1): CP-71362
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C51H76N8O9.C2H4O2/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5;1-2(3)4/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66);1H3,(H,3,4)/t37-,39+,40+,41+,42+,43+,44+;/m1./s1

Standard InChI Key:  WGDILOYEDSEMIJ-MIWMOQLASA-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: 945.22

Molecular Weight (Monoisotopic): 944.5735

AlogP: 4.87

#Rotatable Bonds: 27

Polar Surface Area: 266.96

Molecular Species: ZWITTERION

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 10.20

CX LogP: 2.82

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.19

References

1. Kleinman EF, Fray AH, Holt WF, Ravi Kiron M, Murphy WR, Purcell IM, Rosati RL.  (1994)  CP-71,362, an unusually potent inhibitor of rat and dog renin,  4  (4): [10.1016/S0960-894X(01)80160-8]

Source

Source(1):

• Scientific Literature