ID: ALA2372778

Max Phase: Preclinical

Molecular Formula: C44H65N11O12

Molecular Weight: 940.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CO)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

Standard InChI:  InChI=1S/C44H65N11O12/c1-24(2)35(53-37(59)30(50-34(58)22-56)11-7-17-48-44(45)46)39(61)51-31(19-26-13-15-29(57)16-14-26)38(60)54-36(27-9-5-4-6-10-27)40(62)52-32(20-28-21-47-23-49-28)41(63)55-18-8-12-33(55)43(66)67-25(3)42(64)65/h13-16,21,23-25,27,30-33,35-36,56-57H,4-12,17-20,22H2,1-3H3,(H,47,49)(H,50,58)(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,64,65)(H4,45,46,48)/t25-,30-,31-,32-,33-,35-,36-/m0/s1

Standard InChI Key:  XCXBRXOZZHQYHX-DIUSPMSXSA-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: 940.07

Molecular Weight (Monoisotopic): 939.4814

AlogP: -1.39

#Rotatable Bonds: 24

Polar Surface Area: 362.95

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: 10.77

CX LogP: -2.87

CX LogD: -2.89

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: 0.18

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