ID: ALA5194677

Max Phase: Preclinical

Molecular Formula: C45H72N16O8S

Molecular Weight: 997.24

Representations

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

Standard InChI:  InChI=1S/C45H72N16O8S/c1-70-23-19-34(61-43(69)35(25-29-14-6-3-7-15-29)57-37(63)27-55-36(62)26-56-39(65)30(47)24-28-12-4-2-5-13-28)42(68)60-33(18-11-22-54-45(51)52)41(67)59-32(17-10-21-53-44(49)50)40(66)58-31(38(48)64)16-8-9-20-46/h2-7,12-15,30-35H,8-11,16-27,46-47H2,1H3,(H2,48,64)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H4,49,50,53)(H4,51,52,54)/t30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  HKVZPBVWPFDBBQ-LBBUGJAGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 997.24

Molecular Weight (Monoisotopic): 996.5440

AlogP: -3.65

#Rotatable Bonds: 34

Polar Surface Area: 422.63

Molecular Species: BASE

HBA: 13

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 21

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.62

CX Basic pKa: 11.83

CX LogP: -4.79

CX LogD: -12.18

Aromatic Rings: 2

Heavy Atoms: 70

QED Weighted: 0.02

Np Likeness Score: -0.10

References

1. Bayrak A, Mohr F, Kolb K, Szpakowska M, Shevchenko E, Dicenta V, Rohlfing AK, Kudolo M, Pantsar T, Günther M, Kaczor AA, Poso A, Chevigné A, Pillaiyar T, Gawaz M, Laufer SA..  (2022)  Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation.,  65  (19.0): [PMID:36150079] [10.1021/acs.jmedchem.2c01198]

Source

Source(1):

• Scientific Literature