ID: ALA3249035

Max Phase: Preclinical

Molecular Formula: C48H68N15O9+

Molecular Weight: 999.17

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc([N+]#N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C48H67N15O9/c1-27(2)39(60-41(65)33(56-38(64)25-52-5)13-9-19-54-48(49)50)44(68)57-34(21-30-15-17-31(62-51)18-16-30)42(66)61-40(28(3)4)45(69)58-35(23-32-24-53-26-55-32)46(70)63-20-10-14-37(63)43(67)59-36(47(71)72)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,52H,9-10,13-14,19-23,25H2,1-5H3,(H11-,49,50,53,54,55,56,57,58,59,60,61,64,65,66,67,68,69,71,72)/p+1/t33-,34+,35-,36-,37-,39-,40-/m0/s1

Standard InChI Key:  UMQGEWHCMBWEKJ-HYFOLETESA-O

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: 999.17

Molecular Weight (Monoisotopic): 998.5319

AlogP: -0.30

#Rotatable Bonds: 27

Polar Surface Area: 362.97

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.90

CX Basic pKa: 11.92

CX LogP: -2.02

CX LogD: -3.77

Aromatic Rings: 3

Heavy Atoms: 72

QED Weighted: 0.02

Np Likeness Score: -0.12

References

1. Hsieh K, Kiraly-Olah IC, Jorgensen EC, Lee TC..  (1979)  Angiotensin II analogues. 13. Role of the hydroxyl group of position 4 tyrosine in pressor activity.,  22  (9): [PMID:490549] [10.1021/jm00195a008]

Source

Source(1):

• Scientific Literature