ID: ALA2372777

Max Phase: Preclinical

Molecular Formula: C45H68N12O11

Molecular Weight: 953.11

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCN=C(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](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)O)C1CCCCC1)C(C)C

Standard InChI:  InChI=1S/C45H68N12O11/c1-25(2)36(55-38(60)31(52-35(59)23-48-4)12-8-18-50-45(46)47)40(62)53-32(20-27-14-16-30(58)17-15-27)39(61)56-37(28-10-6-5-7-11-28)41(63)54-33(21-29-22-49-24-51-29)42(64)57-19-9-13-34(57)44(67)68-26(3)43(65)66/h14-17,22,24-26,28,31-34,36-37,48,58H,5-13,18-21,23H2,1-4H3,(H,49,51)(H,52,59)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,65,66)(H4,46,47,50)/t26-,31-,32-,33-,34-,36-,37-/m0/s1

Standard InChI Key:  YLAJARKKKXVFJM-HZUZZPORSA-N

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: 953.11

Molecular Weight (Monoisotopic): 952.5131

AlogP: -1.16

#Rotatable Bonds: 25

Polar Surface Area: 354.75

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.59

CX Basic pKa: 10.81

CX LogP: -2.75

CX LogD: -3.67

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.13

References

1. Nyéki O, Szalay KS, Kisfaludy L, Kárpáti E, Szporny L, Makara GB, Varga B..  (1987)  Synthesis of angiotensin II antagonists with variations in position 5.,  30  (10): [PMID:3656348] [10.1021/jm00393a006]

Source

Source(1):

• Scientific Literature