ID: ALA3275931

Max Phase: Preclinical

Molecular Formula: C66H81N13O14

Molecular Weight: 1280.45

Molecule Type: Small molecule

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)[C@H](CC(=O)O)N1C=C(c2ccccc2)C(=O)C1(O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C66H81N13O14/c1-5-39(4)55(62(89)74-49(33-44-35-69-37-71-44)63(90)78-30-16-24-51(78)59(86)75-50(64(91)92)32-40-17-9-6-10-18-40)77-58(85)48(31-41-25-27-45(80)28-26-41)73-61(88)54(38(2)3)76-57(84)47(23-15-29-70-65(67)68)72-60(87)52(34-53(81)82)79-36-46(42-19-11-7-12-20-42)56(83)66(79,93)43-21-13-8-14-22-43/h6-14,17-22,25-28,35-39,47-52,54-55,80,93H,5,15-16,23-24,29-34H2,1-4H3,(H,69,71)(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,84)(H,77,85)(H,81,82)(H,91,92)(H4,67,68,70)/t39-,47-,48-,49-,50-,51-,52-,54-,55-,66?/m0/s1

Standard InChI Key:  ATLXITDKIZNILM-YIFZSSHNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1280.45

Molecular Weight (Monoisotopic): 1279.6026

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. Galardy RE, Stafford SS, Schaefer ML, Ho H, La Vorgna KA, Jamieson JD..  (1978)  Biologically active derivatives of angiotensin for labeling cellular receptors.,  21  (12): [PMID:214560] [10.1021/jm00210a020]

Source

Source(1):

• Scientific Literature