ID: ALA2372783

Max Phase: Preclinical

Molecular Formula: C44H66N12O11

Molecular Weight: 939.08

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)C1CCCC1)C(C)C

Standard InChI:  InChI=1S/C44H66N12O11/c1-24(2)35(54-37(59)30(51-34(58)22-47-4)11-7-17-49-44(45)46)39(61)52-31(19-26-13-15-29(57)16-14-26)38(60)55-36(27-9-5-6-10-27)40(62)53-32(20-28-21-48-23-50-28)41(63)56-18-8-12-33(56)43(66)67-25(3)42(64)65/h13-16,21,23-25,27,30-33,35-36,47,57H,5-12,17-20,22H2,1-4H3,(H,48,50)(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,64,65)(H4,45,46,49)/t25-,30-,31-,32-,33-,35-,36-/m0/s1

Standard InChI Key:  KKIGVMASGUOMPO-DIUSPMSXSA-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: 939.08

Molecular Weight (Monoisotopic): 938.4974

AlogP: -1.55

#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: -3.20

CX LogD: -4.12

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: 0.14

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