ID: ALA2370904

Max Phase: Preclinical

Molecular Formula: C50H72N14O11

Molecular Weight: 1045.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C50H72N14O11/c1-5-28(4)41(47(72)60-36(23-31-25-55-26-57-31)48(73)64-20-10-14-38(64)45(70)61-37(49(74)75)22-29-11-7-6-8-12-29)63-44(69)35(21-30-15-17-32(65)18-16-30)59-46(71)40(27(2)3)62-43(68)34(13-9-19-56-50(53)54)58-42(67)33(51)24-39(52)66/h6-8,11-12,15-18,25-28,33-38,40-41,65H,5,9-10,13-14,19-24,51H2,1-4H3,(H2,52,66)(H,55,57)(H,58,67)(H,59,71)(H,60,72)(H,61,70)(H,62,68)(H,63,69)(H,74,75)(H4,53,54,56)/t28-,33?,34-,35-,36-,37-,38-,40-,41-/m0/s1

Standard InChI Key:  MPKNWWOXPCCKSV-JXRHJSDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1045.21

Molecular Weight (Monoisotopic): 1044.5505

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Samanen J, Narindray D, Cash T, Brandeis E, Adams W, Yellin T, Eggleston D, DeBrosse C, Regoli D..  (1989)  Potent angiotensin II antagonists with non-beta-branched amino acids in position 5.,  32  (2): [PMID:2913307] [10.1021/jm00122a030]

Source

Source(1):

• Scientific Literature