ID: ALA2370898

Max Phase: Preclinical

Molecular Formula: C42H73N13O10

Molecular Weight: 920.13

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCO)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C42H73N13O10/c1-9-23(5)31(37(61)50-28(19-25-20-46-21-48-25)38(62)55-17-12-14-29(55)35(59)54-32(39(63)64)24(6)10-2)53-34(58)27(15-18-56)49-36(60)30(22(3)4)52-33(57)26(13-11-16-47-41(43)44)51-40(65)42(7,8)45/h20-24,26-32,56H,9-19,45H2,1-8H3,(H,46,48)(H,49,60)(H,50,61)(H,51,65)(H,52,57)(H,53,58)(H,54,59)(H,63,64)(H4,43,44,47)/t23-,24-,26-,27-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  CRIANIIYLXLGBY-SVDJVBGPSA-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: 920.13

Molecular Weight (Monoisotopic): 919.5603

AlogP: -2.14

#Rotatable Bonds: 27

Polar Surface Area: 371.54

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 10.78

CX LogP: -4.18

CX LogD: -5.12

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.13

References

1. Matsoukas JM, Agelis G, Wahhab A, Hondrelis J, Panagiotopoulos D, Yamdagni R, Wu Q, Mavromoustakos T, Maia HL, Ganter R..  (1995)  Differences in backbone structure between angiotensin II agonists and type I antagonists.,  38  (23): [PMID:7473593] [10.1021/jm00023a005]

Source

Source(1):

• Scientific Literature