NA

ID: ALA4098701

PubChem CID: 137660438

Max Phase: Preclinical

Molecular Formula: C94H150N34O19S3

Molecular Weight: 2156.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O

Standard InChI:  InChI=1S/C94H150N34O19S3/c1-52(2)26-27-64-88(145)128-38-15-25-71(128)87(144)124-70-48-150-41-32-75(132)127-50-125(73(130)30-39-148-46-68(122-76(133)57(95)19-10-33-107-90(97)98)86(143)120-66(43-54-16-6-5-7-17-54)83(140)114-60(78(135)118-64)22-12-35-109-92(101)102)49-126(51-127)74(131)31-40-149-47-69(84(141)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)123-80(137)62(24-14-37-111-94(105)106)113-82(139)65(42-53(3)4)119-81(138)63(28-29-72(96)129)117-77(134)59(115-85(70)142)21-11-34-108-91(99)100/h5-9,16-18,20,45,52-53,57,59-71,112H,10-15,19,21-44,46-51,95H2,1-4H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,135)(H,119,138)(H,120,143)(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:  DTDPJMCSZSOWPN-WDMUSLQMSA-N

Molfile:  

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137 73  1  0
125 84  1  0
 95 16  1  0
 15 12  1  0
 43 40  1  0
 28 85  1  0
 52134  1  1
 98103  1  0
 44 59  2  0
 94137  1  0
104 14  1  0
131 96  1  0
 79 26  1  0
 69114  1  0
  2127  1  0
 80109  2  0
 87129  1  0
 31 48  1  0
 40128  1  0
 91 25  1  0
 64 77  1  0
143 53  1  0
107106  1  0
127115  1  6
 73 32  1  0
101100  1  0
 63 28  1  0
114 71  2  0
 30 10  1  0
 36 76  1  6
 66 56  1  0
 62 23  1  0
111128  1  0
 28136  2  0
103 51  2  0
138 72  2  0
113 92  1  0
135147  1  0
147148  1  0
148149  1  0
148150  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4098701

   ---

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: 2156.65

Molecular Weight (Monoisotopic): 2155.0979

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