ID: ALA5181686

Max Phase: Preclinical

Molecular Formula: C57H93N9O11

Molecular Weight: 1080.42

Representations

Canonical SMILES:  CCCC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C57H93N9O11/c1-16-23-45(67)60-47(36(7)8)56(75)63(13)43(31-35(5)6)50(69)59-40(30-34(3)4)53(72)65-28-21-26-41(65)54(73)64(14)49(37(9)10)52(71)61-48(38(11)17-2)51(70)58-33-46(68)62(12)44(32-39-24-19-18-20-25-39)55(74)66-29-22-27-42(66)57(76)77-15/h18-20,24-25,34-38,40-44,47-49H,16-17,21-23,26-33H2,1-15H3,(H,58,70)(H,59,69)(H,60,67)(H,61,71)/t38-,40-,41-,42-,43-,44+,47-,48-,49+/m0/s1

Standard InChI Key:  ZPZNPEATKLIUKY-SFHKMCQHSA-N

Molecule Features

Natural Product: Yes

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: 1080.42

Molecular Weight (Monoisotopic): 1079.6995

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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]

2. Li T, Xi C, Yu Y, Wang N, Wang X, Iwasaki A, Fang F, Ding L, Li S, Zhang W, Yuan Y, Wang T, Yan X, He S, Cao Z, Naman CB..  (2022)  Targeted Discovery of Amantamide B, an Ion Channel Modulating Nonapeptide from a South China Sea Oscillatoria Cyanobacterium.,  85  (3.0): [PMID:34986303] [10.1021/acs.jnatprod.1c00983]

Source

Source(1):

• Scientific Literature