ID: ALA3249553

Max Phase: Preclinical

Molecular Formula: C47H69N13O10

Molecular Weight: 976.15

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](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C47H69N13O10/c1-7-28(4)40(44(67)57-35(22-31-23-51-26-53-31)45(68)60(6)25-38(63)55-36(46(69)70)21-29-12-9-8-10-13-29)59-42(65)34(20-30-15-17-32(61)18-16-30)56-43(66)39(27(2)3)58-41(64)33(54-37(62)24-50-5)14-11-19-52-47(48)49/h8-10,12-13,15-18,23,26-28,33-36,39-40,50,61H,7,11,14,19-22,24-25H2,1-6H3,(H,51,53)(H,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,69,70)(H4,48,49,52)/t28-,33-,34-,35-,36-,39-,40-/m0/s1

Standard InChI Key:  CQNGGOVUHUAAGS-VPZARLNTSA-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: 976.15

Molecular Weight (Monoisotopic): 975.5290

AlogP: -1.22

#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: 3.89

CX Basic pKa: 11.47

CX LogP: -3.15

CX LogD: -4.09

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.02

Np Likeness Score: -0.16

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