ID: ALA5079833

Max Phase: Preclinical

Molecular Formula: C39H64N12O10

Molecular Weight: 861.01

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C39H64N12O10/c1-21(31(53)46-23(3)33(55)49-28(38(60)61)15-10-18-44-39(42)43)45-32(54)22(2)47-36(58)30(24(4)52)50-35(57)29-16-11-19-51(29)37(59)27(14-8-9-17-40)48-34(56)26(41)20-25-12-6-5-7-13-25/h5-7,12-13,21-24,26-30,52H,8-11,14-20,40-41H2,1-4H3,(H,45,54)(H,46,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)(H,60,61)(H4,42,43,44)/t21-,22-,23+,24+,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  CIKIAULSMKDPQZ-JRPWWCNASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 861.01

Molecular Weight (Monoisotopic): 860.4868

AlogP: -3.63

#Rotatable Bonds: 25

Polar Surface Area: 366.38

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.04

CX Basic pKa: 11.56

CX LogP: -5.90

CX LogD: -8.81

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: 0.15

References

1. Gorman DM, Li XX, Lee JD, Fung JN, Cui CS, Lee HS, Rolfe BE, Woodruff TM, Clark RJ..  (2021)  Development of Potent and Selective Agonists for Complement C5a Receptor 1 with In Vivo Activity.,  64  (22.0): [PMID:34762432] [10.1021/acs.jmedchem.1c01174]

Source

Source(1):

• Scientific Literature