ID: ALA3275930

Max Phase: Preclinical

Molecular Formula: C74H93N16O13S+

Molecular Weight: 1446.72

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)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1)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/C74H92N16O13S/c1-9-42(4)64(70(99)83-56(35-47-39-77-40-79-47)71(100)90-32-14-18-58(90)68(97)84-57(72(101)102)34-43-15-11-10-12-16-43)87-67(96)54(33-44-19-27-50(91)28-20-44)82-69(98)63(41(2)3)86-65(94)53(17-13-31-78-73(75)76)81-66(95)55(38-61(92)93)85-74(104)80-46-23-21-45(22-24-46)62-51-29-25-48(88(5)6)36-59(51)103-60-37-49(89(7)8)26-30-52(60)62/h10-12,15-16,19-30,36-37,39-42,53-58,63-64H,9,13-14,17-18,31-35,38H2,1-8H3,(H15,75,76,77,78,79,81,82,83,84,85,86,87,91,92,93,94,95,96,97,98,99,101,102,104)/p+1/t42-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

Standard InChI Key:  PFVJLLRYRBAVBY-FMPQGJHCSA-O

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: 1446.72

Molecular Weight (Monoisotopic): 1445.6823

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