ID: ALA3249557

Max Phase: Preclinical

Molecular Formula: C43H69N13O11

Molecular Weight: 944.10

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)OC

Standard InChI:  InChI=1S/C43H69N13O11/c1-9-24(4)35(40(63)52-31(18-27-19-47-22-49-27)41(64)56(7)21-33(59)53-36(42(65)66)25(5)67-8)55-38(61)30(17-26-12-14-28(57)15-13-26)51-39(62)34(23(2)3)54-37(60)29(50-32(58)20-46-6)11-10-16-48-43(44)45/h12-15,19,22-25,29-31,34-36,46,57H,9-11,16-18,20-21H2,1-8H3,(H,47,49)(H,50,58)(H,51,62)(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,34-,35-,36-/m0/s1

Standard InChI Key:  LQWAUYXRFLMWIB-DZLNWWCLSA-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: 944.10

Molecular Weight (Monoisotopic): 943.5240

AlogP: -2.43

#Rotatable Bonds: 29

Polar Surface Area: 364.28

Molecular Species: ZWITTERION

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 11.43

CX LogP: -4.79

CX LogD: -5.73

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: -0.08

References

1. Moore GJ, Oudeman EM, Ko D, Nystrom DM..  (1979)  Synthesis of angiotensin II antagonists containing sarcosine in position 7.,  22  (9): [PMID:490564] [10.1021/jm00195a032]

Source

Source(1):

• Scientific Literature