ID: ALA2372772

Max Phase: Preclinical

Molecular Formula: C43H65N11O12

Molecular Weight: 928.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C43H65N11O12/c1-7-23(4)34(39(61)51-31(19-27-20-46-21-48-27)40(62)54-17-9-11-32(54)42(65)66-25(6)41(63)64)53-37(59)30(18-26-12-14-28(56)15-13-26)50-38(60)33(22(2)3)52-36(58)29(49-35(57)24(5)55)10-8-16-47-43(44)45/h12-15,20-25,29-34,55-56H,7-11,16-19H2,1-6H3,(H,46,48)(H,49,57)(H,50,60)(H,51,61)(H,52,58)(H,53,59)(H,63,64)(H4,44,45,47)/t23-,24-,25-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  OSXOSJZXZHDMGO-DIVOVRFUSA-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: 928.06

Molecular Weight (Monoisotopic): 927.4814

AlogP: -1.53

#Rotatable Bonds: 25

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: 10.76

CX LogP: -2.72

CX LogD: -2.75

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.02

Np Likeness Score: 0.19

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