ID: ALA3275928

Max Phase: Preclinical

Molecular Formula: C57H74N14O13

Molecular Weight: 1163.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C=O)cc1)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](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C57H74N14O13/c1-31(2)46(69-49(76)39(12-8-22-62-57(59)60)64-50(77)41(27-45(58)74)65-48(75)36-18-14-35(29-72)15-19-36)53(80)66-40(24-34-16-20-38(73)21-17-34)51(78)70-47(32(3)4)54(81)67-42(26-37-28-61-30-63-37)55(82)71-23-9-13-44(71)52(79)68-43(56(83)84)25-33-10-6-5-7-11-33/h5-7,10-11,14-21,28-32,39-44,46-47,73H,8-9,12-13,22-27H2,1-4H3,(H2,58,74)(H,61,63)(H,64,77)(H,65,75)(H,66,80)(H,67,81)(H,68,79)(H,69,76)(H,70,78)(H,83,84)(H4,59,60,62)/t39-,40-,41-,42-,43-,44-,46-,47-/m0/s1

Standard InChI Key:  NARFTWSQZHWQQM-HJOUUVSPSA-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: 1163.30

Molecular Weight (Monoisotopic): 1162.5560

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