ID: ALA3244481

Max Phase: Preclinical

Molecular Formula: C44H71N13O10

Molecular Weight: 942.13

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](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C44H71N13O10/c1-9-26(6)37(41(64)54-32(19-28-20-48-23-50-28)42(65)57(8)22-35(60)52-33(43(66)67)17-24(2)3)56-39(62)31(18-27-12-14-29(58)15-13-27)53-40(63)36(25(4)5)55-38(61)30(51-34(59)21-47-7)11-10-16-49-44(45)46/h12-15,20,23-26,30-33,36-37,47,58H,9-11,16-19,21-22H2,1-8H3,(H,48,50)(H,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,61)(H,56,62)(H,66,67)(H4,45,46,49)/t26-,30-,31-,32-,33-,36-,37-/m0/s1

Standard InChI Key:  XYXSBOXEZDEMKD-KECAWJGYSA-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: 942.13

Molecular Weight (Monoisotopic): 941.5447

AlogP: -1.42

#Rotatable Bonds: 29

Polar Surface Area: 355.05

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 11.47

CX LogP: -3.55

CX LogD: -4.49

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: -0.13

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