ID: ALA3706611

Max Phase: Preclinical

Molecular Formula: C75H100N16O15S

Molecular Weight: 1497.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=N)S)cc21)C1CCNCC1)C1CCC(C(=N)N)CC1)C(C)(C)C)C(=O)O

Standard InChI:  InChI=1S/C75H100N16O15S/c1-38(2)33-53(71(103)104)86-68(100)61(74(3,4)5)89-63(95)52(34-39-12-19-44(92)20-13-39)85-64(96)54-10-7-31-90(54)69(101)51(9-6-28-82-72(78)79)84-66(98)58(40-14-16-42(17-15-40)62(76)77)87-65(97)55-11-8-32-91(55)70(102)59(41-26-29-81-30-27-41)88-67(99)60-47-35-43(83-73(80)107)18-23-48(47)75(106-60)49-24-21-45(93)36-56(49)105-57-37-46(94)22-25-50(57)75/h12-13,18-25,35-38,40-42,51-55,58-61,81,92-94H,6-11,14-17,26-34H2,1-5H3,(H3,76,77)(H,84,98)(H,85,96)(H,86,100)(H,87,97)(H,88,99)(H,89,95)(H,103,104)(H4,78,79,82)(H3,80,83,107)/t40?,42?,51-,52-,53-,54-,55-,58-,59-,60?,61+/m0/s1

Standard InChI Key:  WNWCWBXOOVBTJU-RPJWYFEPSA-N

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

Properties

Molecular Weight: 1497.79

Molecular Weight (Monoisotopic): 1496.7275

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. Wei CQ, Gao Y, Lee K, Guo R, Li B, Zhang M, Yang D, Burke TR..  (2003)  Macrocyclization in the design of Grb2 SH2 domain-binding ligands exhibiting high potency in whole-cell systems.,  46  (2): [PMID:12519063] [10.1021/jm0203635]

Source

Source(1):

• Scientific Literature