NA

ID: ALA4101181

PubChem CID: 137659854

Max Phase: Preclinical

Molecular Formula: C94H156N34O19S3

Molecular Weight: 2162.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C94H156N34O19S3/c1-52(2)42-65-83(140)114-62(24-14-37-111-94(105)106)80(137)123-69(85(142)116-61(23-13-36-110-93(103)104)79(136)121-67(89(146)147)44-55-45-112-58-20-9-8-18-56(55)58)47-149-40-31-74(131)126-49-125-50-127(51-126)75(132)32-41-150-48-70(86(143)115-59(21-11-34-108-91(99)100)77(134)117-64(82(139)119-65)28-29-72(96)129)124-87(144)71-25-15-38-128(71)88(145)66(43-53(3)4)120-78(135)60(22-12-35-109-92(101)102)113-81(138)63(27-26-54-16-6-5-7-17-54)118-84(141)68(46-148-39-30-73(125)130)122-76(133)57(95)19-10-33-107-90(97)98/h8-9,18,20,45,52-54,57,59-71,112H,5-7,10-17,19,21-44,46-51,95H2,1-4H3,(H2,96,129)(H,113,138)(H,114,140)(H,115,143)(H,116,142)(H,117,134)(H,118,141)(H,119,139)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  OMNKGCMYRVQDAN-WDMUSLQMSA-N

Molfile:  

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 65130  2  0
100  5  1  0
 22134  1  0
  7 24  2  0
138 16  1  0
 49143  1  0
 97 51  2  0
115  2  1  0
 58 84  1  0
 32126  1  0
 85129  1  0
106 53  1  0
 98141  1  0
 61 32  1  0
 96 93  1  0
120 90  1  0
 74 18  1  0
 23 30  1  0
 83 88  1  0
 25  8  2  0
 84120  1  0
126 65  1  0
142118  1  0
 12  1  1  0
 43 31  1  0
 86116  1  0
 40105  1  0
112109  1  0
118 33  1  6
 61  3  2  0
125 92  1  0
 94103  2  0
  7 49  1  0
 97 37  1  0
139145  1  0
145146  1  0
145150  1  0
146147  1  0
147148  1  0
148149  1  0
149150  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101181

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2162.70

Molecular Weight (Monoisotopic): 2161.1448

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. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C..  (2017)  Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.,  60  (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548]

Source

Source(1):

• Scientific Literature