ID: ALA3247675

Max Phase: Preclinical

Molecular Formula: C55H87N13O13

Molecular Weight: 1138.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C55H87N13O13/c1-8-10-11-12-13-18-43(70)61-39(28-44(71)72)48(74)62-37(16-14-23-59-55(56)57)47(73)66-45(32(5)6)51(77)63-38(26-34-19-21-36(69)22-20-34)49(75)67-46(33(7)9-2)52(78)64-40(27-35-29-58-30-60-35)53(79)68-24-15-17-42(68)50(76)65-41(54(80)81)25-31(3)4/h19-22,29-33,37-42,45-46,69H,8-18,23-28H2,1-7H3,(H,58,60)(H,61,70)(H,62,74)(H,63,77)(H,64,78)(H,65,76)(H,66,73)(H,67,75)(H,71,72)(H,80,81)(H4,56,57,59)/t33-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1

Standard InChI Key:  VCAJIGABFIUMLA-FHQRKWARSA-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: 1138.38

Molecular Weight (Monoisotopic): 1137.6546

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. Paiva AC, Nouailhetas VL, Paiva TB..  (1977)  Synthesis of octanoyl[8-leucyl]angiotensin II, a lipophilic angiotensin antagonist.,  20  (7): [PMID:874965] [10.1021/jm00217a006]

Source

Source(1):

• Scientific Literature