ID: ALA3249555

Max Phase: Preclinical

Molecular Formula: C41H65N13O10

Molecular Weight: 900.05

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)C(=O)O

Standard InChI:  InChI=1S/C41H65N13O10/c1-8-23(4)34(38(61)51-30(17-26-18-45-21-47-26)39(62)54(7)20-32(57)48-24(5)40(63)64)53-36(59)29(16-25-11-13-27(55)14-12-25)50-37(60)33(22(2)3)52-35(58)28(49-31(56)19-44-6)10-9-15-46-41(42)43/h11-14,18,21-24,28-30,33-34,44,55H,8-10,15-17,19-20H2,1-7H3,(H,45,47)(H,48,57)(H,49,56)(H,50,60)(H,51,61)(H,52,58)(H,53,59)(H,63,64)(H4,42,43,46)/t23-,24-,28-,29-,30-,33-,34-/m0/s1

Standard InChI Key:  MRBCCOCXQICFAK-BERHZKORSA-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: 900.05

Molecular Weight (Monoisotopic): 899.4977

AlogP: -2.44

#Rotatable Bonds: 27

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: 3.79

CX Basic pKa: 11.48

CX LogP: -4.80

CX LogD: -5.74

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.19

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